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

• ChemBase ID: 1499
• Molecular Formular: C20H16N4O
• Molecular Mass: 328.36724
• Monoisotopic Mass: 328.13241115
• SMILES: NC(=[NH2+])c1ccc2[nH]c(nc2c1)c1cccc(c2ccccc2)c1[O-]
• Canonical SMILES: [O-]c1c(cccc1c1nc2c([nH]1)ccc(c2)C(=[NH2+])N)c1ccccc1
• InChI: InChI=1S/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24)
• InChIKey: LMGQGPVCSYOMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-6-phenylbenzen-1-olate
• IUPAC Traditional name: 2-{5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}-6-phenylbenzenolate
• Synonyms: CRA_7806

Database IDs

• PubChem SID: 46507079; 160964958
• PubChem CID: 5353305

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.404956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7914157
• LogD (pH = 7.4): 2.7084315
• Log P: 3.6287787
• Molar Refractivity: 129.6365 cm^3
• Polarizability: 40.001606 Å^3
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.16
• LOG S: -5.25
• Solubility (Water): 2.16e-03 g/l

DETAILS

DrugBank - DB01725

Drug information: experimental