3-(2-methyl-5-nitro-1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 122022
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(n(c(nc1)C)CCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O4/c1-5-8-4-6(10(13)14)9(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: UUWFHSWCMMBXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-5-nitro-1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-methyl-5-nitroimidazol-1-yl)propanoic acid
• Synonyms: 3-(2-methyl-5-nitro-1H-imidazol-1-yl)propanoic acid

Database IDs

• PubChem SID: 162216375
• PubChem CID: 8022490

CALCULATED PROPERTIES

• Acid pKa: 3.4525578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.324837
• LogD (pH = 7.4): -3.4981275
• Log P: -0.56623167
• Molar Refractivity: 45.7122 cm^3
• Polarizability: 17.064003 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true