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

• ChemBase ID: 2723
• Molecular Formular: C13H11N5O
• Molecular Mass: 253.25934
• Monoisotopic Mass: 253.09636
• SMILES: NC(=[NH2+])c1ccc2[nH]c(nc2c1)c1ncccc1[O-]
• Canonical SMILES: [O-]c1cccnc1c1nc2c([nH]1)ccc(c2)C(=[NH2+])N
• InChI: InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)
• InChIKey: FQCDQFDJHSXQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}pyridin-3-olate
• IUPAC Traditional name: 2-{5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}pyridin-3-olate
• Synonyms: CRA_1801

Database IDs

• PubChem SID: 160966172; 46508086
• PubChem CID: 5326682

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.087032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32851964
• LogD (pH = 7.4): 1.2936814
• Log P: 2.0018747
• Molar Refractivity: 101.9714 cm^3
• Polarizability: 28.040451 Å^3
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.0
• LOG S: -3.07
• Solubility (Water): 2.63e-01 g/l

DETAILS

DrugBank - DB03016

Drug information: experimental