5-amino-2-(1H-imidazol-1-yl)benzamide

• ChemBase ID: 120867
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: c1(c(n2cncc2)ccc(c1)N)C(=O)N
• Canonical SMILES: Nc1ccc(c(c1)C(=O)N)n1cncc1
• InChI: InChI=1S/C10H10N4O/c11-7-1-2-9(8(5-7)10(12)15)14-4-3-13-6-14/h1-6H,11H2,(H2,12,15)
• InChIKey: LHFYGVCMEJKGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: 5-amino-2-(imidazol-1-yl)benzamide
• Synonyms: 5-amino-2-(1H-imidazol-1-yl)benzamide

Database IDs

• PubChem SID: 162215220
• PubChem CID: 56828447

CALCULATED PROPERTIES

• Acid pKa: 14.8865595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5315602
• LogD (pH = 7.4): -0.90896237
• Log P: -0.8712
• Molar Refractivity: 67.7852 cm^3
• Polarizability: 21.38618 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true