NP-MRD: Showing NP-Card for ferrileghemoglobin (NP0339900)

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Record Information

Version

2.0

Created at

2024-09-12 00:07:22 UTC

Updated at

2024-09-12 00:07:22 UTC

NP-MRD ID

NP0339900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ferrileghemoglobin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302392D          

 43 50  0  0  0  0            999 V2000
   -3.3534   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.3719    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.1245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2541    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    1.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -2.5882    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1123   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -4.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
 25 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
 37 43  2  0  0  0  0
  4 43  1  0  0  0  0
M  CHG  3   6   3   7   1  36   1
M  END


  Mrv2104 05272302392D          

 43 50  0  0  0  0            999 V2000
   -3.3534   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.3719    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.1245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2541    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    1.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -2.5882    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1123   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -4.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
 25 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
 37 43  2  0  0  0  0
  4 43  1  0  0  0  0
M  CHG  3   6   3   7   1  36   1
M  END
> <DATABASE_ID>
NP0339900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CCC1=C(C)C2=CC3=[N+]4C(=CC5=C(C=C)C(C)=C6C=C7C(C)=C(CCC(C)=O)C8=[N+]7[Fe+3]4(N2C1=C8)N56)C(C)=C3C=C

> <INCHI_IDENTIFIER>
InChI=1/C36H36N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-2;+7/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-;

> <INCHI_KEY>
VIJMEYIOPTVQKA-PVPKHRJZNA-N

> <FORMULA>
C36H36FeN4O2

> <MOLECULAR_WEIGHT>
612.552

> <EXACT_MASS>
612.21602

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
71.52434054979145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,1,2,23-pentakis(ylium)

> <JCHEM_LOGP>
3.2814516170565087

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
19.663828744088217

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.785316847254766

> <JCHEM_PKA_STRONGEST_BASIC>
-6.977337425615801

> <JCHEM_POLAR_SURFACE_AREA>
51.76

> <JCHEM_REFRACTIVITY>
176.8716

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,1,2,23-pentakis(ylium)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.260  -3.594   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.846  -4.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.610  -3.285   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.065  -3.749   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.214  -2.590   0.000  0.00  0.00           N+0
HETATM    6 Fe   UNK     0       1.056  -2.561   0.000  0.00  0.00          Fe+3
HETATM    7  N   UNK     0       1.066  -0.232   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0       2.341   0.579   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.839   2.009   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.293   2.009   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.171   0.618   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.678   0.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.103  -1.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.610  -1.817   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.860  -0.916   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.608   3.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.729   3.265   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.086   4.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.976   5.921   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.333   7.321   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.510   5.779   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.809   0.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.235  -1.314   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.346  -2.590   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.196  -3.749   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.742  -3.285   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.742  -1.817   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.991  -0.916   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.836   0.616   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.085   1.516   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.490   0.884   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.930   3.048   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.977  -4.205   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.771  -5.256   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.341  -5.681   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.027  -4.831   0.000  0.00  0.00           N+1
HETATM   37  C   UNK     0      -0.210  -5.681   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.331  -7.227   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.800  -7.227   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.691  -8.483   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.225  -8.339   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.560  -8.483   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.640  -5.256   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   24   36                                             
CONECT    7    6    8   11                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14                                                            
CONECT   16   10                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    8   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23    6   25                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   23   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26                                                            
CONECT   34   25   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35    6   37                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   35   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   38                                                            
CONECT   43   37    4                                                       
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆FeN₄O₂

Average Mass

612.5520 Da

Monoisotopic Mass

612.21602 Da

IUPAC Name

10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,1,2,23-pentakis(ylium)

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)CCC1=C(C)C2=CC3=[N+]4C(=CC5=C(C=C)C(C)=C6C=C7C(C)=C(CCC(C)=O)C8=[N+]7[Fe+3]4(N2C1=C8)N56)C(C)=C3C=C

InChI Identifier

InChI=1/C36H36N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-2;+7/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-;

InChI Key

VIJMEYIOPTVQKA-PVPKHRJZNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.28	ChemAxon
pKa (Strongest Acidic)	18.79	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	176.87 m³·mol⁻¹	ChemAxon
Polarizability	71.52 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for ferrileghemoglobin (NP0339900)

MOL for NP0339900 (ferrileghemoglobin)

3D MOL for NP0339900 (ferrileghemoglobin)

3D SDF for NP0339900 (ferrileghemoglobin)

3D-SDF for NP0339900 (ferrileghemoglobin)

PDB for NP0339900 (ferrileghemoglobin)

3D PDB for NP0339900 (ferrileghemoglobin)

SMILES for NP0339900 (ferrileghemoglobin)

INCHI for NP0339900 (ferrileghemoglobin)

Structure for NP0339900 (ferrileghemoglobin)

3D Structure for NP0339900 (ferrileghemoglobin)