N-(2-hydroxyethyl)-2-(2-nitro-1H-imidazol-1-yl)acetamide

• ChemBase ID: 127311
• Molecular Formular: C7H10N4O4
• Molecular Mass: 214.1787
• Monoisotopic Mass: 214.07020482
• SMILES: O=[N+]([O-])c1nccn1CC(=O)NCCO
• Canonical SMILES: [O-][N+](=O)c1nccn1CC(=O)NCCO
• InChI: InChI=1S/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)
• InChIKey: WCDWBPCFGJXFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-(2-nitro-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: etanidazole
• Synonyms: Etanidazole

Database IDs

• CAS Number: 22668-01-5
• PubChem SID: 162221632
• PubChem CID: 3276
• CHEMBL: 47405
• Chemspider ID: 3161
• Wikipedia Title: Etanidazole

CALCULATED PROPERTIES

• Acid pKa: 14.123917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0926993
• LogD (pH = 7.4): -1.0926993
• Log P: -1.0926992
• Molar Refractivity: 49.8033 cm^3
• Polarizability: 18.475136 Å^3
• Polar Surface Area: 112.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true