NP-MRD: Showing NP-Card for Fluorocurine (NP0075355)

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Record Information

Version

2.0

Created at

2022-04-28 20:38:29 UTC

Updated at

2022-04-28 20:38:29 UTC

NP-MRD ID

NP0075355

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fluorocurine

Description

(1R,10S,11R,12E,14R,17R)-12-ethylidene-10-(hydroxymethyl)-14-methyl-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]Octadeca-3,5,7-trien-14-ium belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. Fluorocurine is found in Strychnos guianensis . Based on a literature review very few articles have been published on (1R,10S,11R,12E,14R,17R)-12-ethylidene-10-(hydroxymethyl)-14-methyl-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]Octadeca-3,5,7-trien-14-ium.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -3.1837    3.0145   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    1.6413   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.8027   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -0.5462   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.5847   -0.1981 N   0  0  1  0  0  4  0  0  0  0  0  0
   -2.7993   -2.3685    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -2.5149   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -1.9280   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -1.1242    0.3529 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5884   -1.6984    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -2.5114    2.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.1068    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -1.5223    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594   -0.7516    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3956   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    0.8374   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    0.0639    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    0.2150    0.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    1.3938    0.0611 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7947    2.5584    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    3.6464    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.1677    0.5700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2010    0.0304    1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358   -1.2169    0.8839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3574    3.6631   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    3.4851   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859    3.0496    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    1.2989   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220   -0.4705   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -0.8276   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511   -1.6774    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -3.0128   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -3.0212    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -2.5052   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096   -3.5350   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -1.3252   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -2.7855   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -2.4408    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971   -1.0726    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    1.0189   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    1.7652   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    1.7097   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    2.8346    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    2.2773    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    4.3770    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    2.0566    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    0.2673    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    0.0352    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -2.0581    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  9  8  1  6
  9 24  1  0
 24 23  1  0
 23 22  1  0
 22 19  1  0
 19 20  1  0
 20 21  1  0
 19 18  1  0
 18 17  1  0
 17 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 12 10  1  0
 10 11  2  0
 22  3  1  0
 16 17  1  0
 24  5  1  0
 18  9  1  0
  9 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 24 49  1  1
 23 47  1  0
 23 48  1  0
 22 46  1  1
 19 42  1  6
 20 43  1  0
 20 44  1  0
 21 45  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
M  CHG  1   5   1
M  END


  Mrv1652304282222382D          

 24 28  0  0  1  0            999 V2000
    0.4289   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    0.4367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3429    0.4559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8775   -0.2735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -1.1019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7596   -0.9386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5810   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869   -1.3609    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    1.5008   -2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -2.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594    0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  5 10  1  1  0  0  0
  9 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  6 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
NP0075355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\C[N@@+]2(C)CC[C@]34[C@H]2C[C@H]1[C@@H](CO)N3C1=C(C=CC=C1)C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N2O2/c1-3-13-11-22(2)9-8-20-18(22)10-15(13)17(12-23)21(20)16-7-5-4-6-14(16)19(20)24/h3-7,15,17-18,23H,8-12H2,1-2H3/q+1/b13-3-/t15-,17-,18-,20-,22-/m1/s1

> <INCHI_KEY>
IMTBHUUDGATBHM-GBXGGYJESA-N

> <FORMULA>
C20H25N2O2

> <MOLECULAR_WEIGHT>
325.431

> <EXACT_MASS>
325.191054473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29412141383509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10S,11R,12E,14R,17R)-12-ethylidene-10-(hydroxymethyl)-14-methyl-2-oxo-9,14-diazapentacyclo[9.5.2.0^{1,9}.0^{3,8}.0^{14,17}]octadeca-3(8),4,6-trien-14-ium

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-2.4184915854717466

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.07672940850064

> <JCHEM_PKA_STRONGEST_BASIC>
-2.765238556721819

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
106.6287

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,11R,12E,14R,17R)-12-ethylidene-10-(hydroxymethyl)-14-methyl-2-oxo-9,14-diazapentacyclo[9.5.2.0^{1,9}.0^{3,8}.0^{14,17}]octadeca-3(8),4,6-trien-14-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.801  -1.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.118   0.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.078   1.122   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.163   2.643   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.680   0.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.373   0.851   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.371  -0.511   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.768  -2.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.285  -1.752   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.951  -0.301   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.029  -2.540   0.000  0.00  0.00           N+1
HETATM   12  C   UNK     0       2.801  -3.956   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.363  -3.682   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.830  -3.507   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.166  -2.901   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.221  -4.440   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.433  -2.009   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.936  -0.551   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.951   0.608   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.462   0.308   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.958  -1.150   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.943  -2.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.055   2.232   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.592   2.332   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   13   15                                             
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9    1   12   14                                             
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17    7   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    6   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₅N₂O₂

Average Mass

325.4310 Da

Monoisotopic Mass

325.19105 Da

IUPAC Name

(1R,10S,11R,12E,14R,17R)-12-ethylidene-10-(hydroxymethyl)-14-methyl-2-oxo-9,14-diazapentacyclo[9.5.2.0^{1,9}.0^{3,8}.0^{14,17}]octadeca-3(8),4,6-trien-14-ium

Traditional Name

(1R,10S,11R,12E,14R,17R)-12-ethylidene-10-(hydroxymethyl)-14-methyl-2-oxo-9,14-diazapentacyclo[9.5.2.0^{1,9}.0^{3,8}.0^{14,17}]octadeca-3(8),4,6-trien-14-ium

CAS Registry Number

Not Available

SMILES

C\C=C1\C[N@@+]2(C)CC[C@]34[C@H]2C[C@H]1[C@@H](CO)N3C1=C(C=CC=C1)C4=O

InChI Identifier

InChI=1S/C20H25N2O2/c1-3-13-11-22(2)9-8-20-18(22)10-15(13)17(12-23)21(20)16-7-5-4-6-14(16)19(20)24/h3-7,15,17-18,23H,8-12H2,1-2H3/q+1/b13-3-/t15-,17-,18-,20-,22-/m1/s1

InChI Key

IMTBHUUDGATBHM-GBXGGYJESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Strychnos guianensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indolizidines

Sub Class

Not Available

Direct Parent

Indolizidines

Alternative Parents

Substituents

Indolizidine
Indole or derivatives
Dialkylarylamine
Aryl alkyl ketone
Aryl ketone
Tertiary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Piperidine
Tetraalkylammonium salt
Vinylogous amide
Quaternary ammonium salt
Pyrrolidine
Tertiary amine
Ketone
1,2-aminoalcohol
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.59	ALOGPS
logP	-2.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	106.63 m³·mol⁻¹	ChemAxon
Polarizability	36.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163190263

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Fluorocurine (NP0075355)

MOL for NP0075355 (Fluorocurine)

3D MOL for NP0075355 (Fluorocurine)

3D SDF for NP0075355 (Fluorocurine)

3D-SDF for NP0075355 (Fluorocurine)

PDB for NP0075355 (Fluorocurine)

3D PDB for NP0075355 (Fluorocurine)

SMILES for NP0075355 (Fluorocurine)

INCHI for NP0075355 (Fluorocurine)

Structure for NP0075355 (Fluorocurine)

3D Structure for NP0075355 (Fluorocurine)