Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.


Organic compounds

Organoheterocyclic compounds



Calculated Property

kind Value Source
logP 0.65 ALOGPS
logS -3.5 ALOGPS
Water Solubility 8.14e-02 g/l ALOGPS
logP 1.45 ChemAxon
IUPAC Name {amino[2-(2-hydroxyphenyl)-1H-1,3-benzodiazol-6-yl]methylidene}azanium ChemAxon
Traditional IUPAC Name {amino[2-(2-hydroxyphenyl)-3H-1,3-benzodiazol-5-yl]methylidene}azanium ChemAxon
Molecular Weight 253.2792 ChemAxon
Monoisotopic Weight 253.108936058 ChemAxon
SMILES NC(=[NH2+])C1=CC2=C(C=C1)N=C(N2)C1=CC=CC=C1O 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/h1-7,19H,(H3,15,16)(H,17,18)/p+1 ChemAxon
Polar Surface Area (PSA) 100.52 ChemAxon
Refractivity 94.52 ChemAxon
Polarizability 27.56 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 9.09 ChemAxon
pKa (strongest basic) 11.55 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

  • Trypsin-1 : in Human