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Showing NP-Card for 1-methoxy-3-methyl-9-{3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl}carbazole (NP0225951)

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Record Information
Version2.0
Created at2022-09-06 04:49:58 UTC
Updated at2022-09-06 04:49:58 UTC
NP-MRD IDNP0225951
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-methoxy-3-methyl-9-{3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl}carbazole
DescriptionPOXYZXVGPKURCV-UHFFFAOYSA- belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 1-methoxy-3-methyl-9-{3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl}carbazole is found in Murraya euchrestifolia. POXYZXVGPKURCV-UHFFFAOYSA- is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0225951 (1-methoxy-3-methyl-9-{3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl}carbazole)


  Mrv1533004161502112D          

 36 42  0  0  0  0            999 V2000
    3.6626    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695    0.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1634   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   -1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6733   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989   -0.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    2.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134    1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278    2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278    3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3423    1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3423    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7759    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608   -0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9252   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1048   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994   -0.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 34  2  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
 22 35  2  0  0  0  0
 15 36  1  0  0  0  0
  3 36  1  0  0  0  0
  8 36  2  0  0  0  0
M  END
Download

3D MOL for NP0225951 (1-methoxy-3-methyl-9-{3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl}carbazole)

Download
3D SDF for NP0225951 (1-methoxy-3-methyl-9-{3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl}carbazole)

  Mrv1533004161502112D          

 36 42  0  0  0  0            999 V2000
    3.6626    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695    0.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1634   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   -1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6733   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989   -0.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    2.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134    1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278    2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278    3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3423    1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3423    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7759    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608   -0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9252   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1048   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994   -0.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 34  2  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
 22 35  2  0  0  0  0
 15 36  1  0  0  0  0
  3 36  1  0  0  0  0
  8 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0225951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=CC2=C1N(C1CC(C)(C)OC3=C1C1=C(C=C3C)C3=C(N1)C=CC=C3)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H30N2O2/c1-18-14-23-21-11-7-9-13-25(21)34(30(23)27(15-18)35-5)26-17-32(3,4)36-31-19(2)16-22-20-10-6-8-12-24(20)33-29(22)28(26)31/h6-16,26,33H,17H2,1-5H3

> <INCHI_KEY>
POXYZXVGPKURCV-UHFFFAOYSA-N

> <FORMULA>
C32H30N2O2

> <MOLECULAR_WEIGHT>
474.604

> <EXACT_MASS>
474.230728214

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
55.05820294991527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-3-methyl-9-{3,3,5-trimethyl-1H,2H,3H,11H-pyrano[3,2-a]carbazol-1-yl}-9H-carbazole

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
7.513528551666666

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.948793532534353

> <JCHEM_PKA_STRONGEST_BASIC>
-4.589646163515307

> <JCHEM_POLAR_SURFACE_AREA>
39.18

> <JCHEM_REFRACTIVITY>
145.0281

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxy-3-methyl-9-{3,3,5-trimethyl-1H,2H,11H-pyrano[3,2-a]carbazol-1-yl}carbazole

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0225951 (1-methoxy-3-methyl-9-{3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl}carbazole)
Download
PDB for NP0225951 (1-methoxy-3-methyl-9-{3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl}carbazole)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       6.837   0.810   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.343   0.490   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.819  -0.974   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.789  -2.119   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264  -3.584   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.234  -4.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.771  -3.904   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.801  -2.759   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.341  -2.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.372  -3.904   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.878  -3.584   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.354  -2.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.323  -0.974   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.817  -1.295   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      11.571  -0.389   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      11.571   1.151   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.238   1.921   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.238   3.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.721   3.193   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.711   4.908   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.571   4.231   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.905   3.461   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.239   4.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.239   5.771   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.572   3.461   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.572   1.921   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.717   0.890   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.248   1.051   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.153  -0.195   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.527  -1.602   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.996  -1.763   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.090  -0.517   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      14.559  -0.356   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      14.239   1.151   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.905   1.921   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.325  -1.295   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   26   35                                                  
CONECT   35   34   16   22                                                  
CONECT   36   15    3    8                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

Download
3D PDB for NP0225951 (1-methoxy-3-methyl-9-{3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl}carbazole)
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SMILES for NP0225951 (1-methoxy-3-methyl-9-{3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl}carbazole)
COC1=CC(C)=CC2=C1N(C1CC(C)(C)OC3=C1C1=C(C=C3C)C3=C(N1)C=CC=C3)C1=C2C=CC=C1
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INCHI for NP0225951 (1-methoxy-3-methyl-9-{3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl}carbazole)
InChI=1S/C32H30N2O2/c1-18-14-23-21-11-7-9-13-25(21)34(30(23)27(15-18)35-5)26-17-32(3,4)36-31-19(2)16-22-20-10-6-8-12-24(20)33-29(22)28(26)31/h6-16,26,33H,17H2,1-5H3
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SynonymsNot Available
Chemical FormulaC32H30N2O2
Average Mass474.6040 Da
Monoisotopic Mass474.23073 Da
IUPAC Name1-methoxy-3-methyl-9-{3,3,5-trimethyl-1H,2H,3H,11H-pyrano[3,2-a]carbazol-1-yl}-9H-carbazole
Traditional Name1-methoxy-3-methyl-9-{3,3,5-trimethyl-1H,2H,11H-pyrano[3,2-a]carbazol-1-yl}carbazole
CAS Registry NumberNot Available
SMILES
COC1=CC(C)=CC2=C1N(C1CC(C)(C)OC3=C1C1=C(C=C3C)C3=C(N1)C=CC=C3)C1=C2C=CC=C1
InChI Identifier
InChI=1S/C32H30N2O2/c1-18-14-23-21-11-7-9-13-25(21)34(30(23)27(15-18)35-5)26-17-32(3,4)36-31-19(2)16-22-20-10-6-8-12-24(20)33-29(22)28(26)31/h6-16,26,33H,17H2,1-5H3
InChI KeyPOXYZXVGPKURCV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Murraya euchrestifoliaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassCarbazoles  
Direct ParentCarbazoles  
Alternative Parents
Substituents
  • Carbazole
    • 

  • 2,2-dimethyl-1-benzopyran
    • 

  • N-alkylindole
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Indole
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Azacycle
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.54ALOGPS
logP7.51ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)14.95ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area39.18 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity145.03 m³·mol⁻¹ChemAxon
Polarizability55.06 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14635310  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]