2-{5-[amino(iminiumyl)methyl]-6-chloro-1,3-benzodiazol-2-yl}-6-phenylbenzen-1-olate

• ChemBase ID: 2107
• Molecular Formular: C20H15ClN4O
• Molecular Mass: 362.8123
• Monoisotopic Mass: 362.0934388
• SMILES: NC(=[NH2+])c1cc2[nH]c(nc2cc1Cl)c1cccc(c2ccccc2)c1[O-]
• Canonical SMILES: [O-]c1c(cccc1c1ccccc1)c1[nH]c2c(n1)cc(c(c2)C(=[NH2+])N)Cl
• InChI: InChI=1S/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
• InChIKey: RPGVMAPDADAHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[amino(iminiumyl)methyl]-6-chloro-1,3-benzodiazol-2-yl}-6-phenylbenzen-1-olate
• IUPAC Traditional name: 2-{5-[amino(iminio)methyl]-6-chloro-1,3-benzodiazol-2-yl}-6-phenylbenzenolate
• Synonyms: CRA_10762

Database IDs

• PubChem SID: 46508259; 160965561
• PubChem CID: 5326667

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.373033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.366906
• LogD (pH = 7.4): 3.3599458
• Log P: 4.1572003
• Molar Refractivity: 134.4413 cm^3
• Polarizability: 41.80351 Å^3
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.7
• LOG S: -5.8
• Solubility (Water): 6.55e-04 g/l

DETAILS

DrugBank - DB02366

Drug information: experimental