1-methoxy-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol

• ChemBase ID: 128416
• Molecular Formular: C7H11N3O4
• Molecular Mass: 201.17994
• Monoisotopic Mass: 201.07495585
• SMILES: COCC(Cn1ccnc1[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1nccn1CC(COC)O
• InChI: InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3
• InChIKey: OBBCSXFCDPPXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol
• IUPAC Traditional name: misonidazole
• Synonyms: Misonidazole

Database IDs

• CAS Number: 13551-87-6
• PubChem SID: 162222723
• PubChem CID: 26105
• CHEMBL: 42161
• KEGG ID: D05052
• Unique Ingredient Identifier: 8FE7LTN8XE
• Wikipedia Title: Misonidazole

CALCULATED PROPERTIES

• Acid pKa: 13.980579
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.02537556
• LogD (pH = 7.4): 0.025375487
• Log P: 0.025375603
• Molar Refractivity: 47.7135 cm^3
• Polarizability: 17.82609 Å^3
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true