2-hydroxy-3-(1H-imidazol-4-ylmethyl)benzamide

• ChemBase ID: 128419
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: O=C(c1c(O)c(ccc1)Cc1c[nH]cn1)N
• Canonical SMILES: NC(=O)c1cccc(c1O)Cc1c[nH]cn1
• InChI: InChI=1S/C11H11N3O2/c12-11(16)9-3-1-2-7(10(9)15)4-8-5-13-6-14-8/h1-3,5-6,15H,4H2,(H2,12,16)(H,13,14)
• InChIKey: RLHGFJMGWQXPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(1H-imidazol-4-ylmethyl)benzamide
• IUPAC Traditional name: 2-hydroxy-3-(1H-imidazol-4-ylmethyl)benzamide
• Synonyms: Mivazerol

Database IDs

• CAS Number: 125472-02-8
• PubChem SID: 162222726
• PubChem CID: 60784
• Chemspider ID: 54780
• MeSH Name: Mivazerol
• Wikipedia Title: Mivazerol

CALCULATED PROPERTIES

• Acid pKa: 6.0182533
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.11823959
• LogD (pH = 7.4): -0.12821513
• Log P: 0.22624339
• Molar Refractivity: 59.3855 cm^3
• Polarizability: 21.962912 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true