Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).


Organic compounds

Organoheterocyclic compounds


Calculated Property

kind Value Source
logP -0.11 ALOGPS
logS -3.5 ALOGPS
Water Solubility 9.53e-02 g/l ALOGPS
logP 1.08 ChemAxon
IUPAC Name [amino({2-[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]-2,3-dihydro-1H-1,3-benzodiazol-5-yl})methylidene]azanium ChemAxon
Traditional IUPAC Name [amino({2-[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]-1,3-dihydro-1,3-benzodiazol-5-yl})methylidene]azanium ChemAxon
Molecular Weight 253.2792 ChemAxon
Monoisotopic Weight 253.108936058 ChemAxon
SMILES NC(=[NH2+])C1=CC2=C(NC(N2)=C2/C=CC=CC2=O)C=C1 ChemAxon
Molecular Formula C14H13N4O ChemAxon
InChI InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,17-18H,(H3,15,16)/p+1/b14-9- ChemAxon
Polar Surface Area (PSA) 92.74 ChemAxon
Refractivity 100.49 ChemAxon
Polarizability 27.37 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 16.66 ChemAxon
pKa (strongest basic) 12.34 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Prothrombin : in Human
  • Trypsin-1 : in Human
  • Urokinase-type plasminogen activator : in Human