IMPPAT Phytochemical information: 
9-Diazofluorene
9-Diazofluorene
Summary

SMILES: [N-]=[N+]=C1c2ccccc2-c2c1cccc2
InChI: InChI=1S/C13H8N2/c14-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
InChIKey: LOBSPZHDUJUOES-UHFFFAOYSA-N
DeepSMILES: [N-]=[N+]=Ccccccc6-cc9cccc6
Scaffold Graph/Node/Bond level: [NH2+]=C1c2ccccc2-c2ccccc21
Scaffold Graph/Node level: NC1C2CCCCC2C2CCCCC12
Scaffold Graph level: CC1C2CCCCC2C2CCCCC12
Functional groups: cC(=[N+]=[N-])c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Fluorenes
Synonymous chemical names:
9-diazofluorene
External chemical identifiers:
CID:CID_70028; ChEMBL:CHEMBL386841; ZINC:ZINC000005045893; SureChEMBL:SCHEMBL482108
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
9-Diazofluorene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 192.22
Log P RDKit 2.73
Topological polar surface area (Å2) RDKit 36.4
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 13
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
9-Diazofluorene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.39
9-Diazofluorene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.67
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No