3-(4-acetamidophenyl)oxirane-2,2-dicarboxamide

• ChemBase ID: 183444
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: C1(OC1c1ccc(NC(=O)C)cc1)(C(=O)N)C(=O)N
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C1OC1(C(=O)N)C(=O)N
• InChI: InChI=1S/C12H13N3O4/c1-6(16)15-8-4-2-7(3-5-8)9-12(19-9,10(13)17)11(14)18/h2-5,9H,1H3,(H2,13,17)(H2,14,18)(H,15,16)
• InChIKey: IJYJHYPYRCZQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetamidophenyl)oxirane-2,2-dicarboxamide
• IUPAC Traditional name: 3-(4-acetamidophenyl)oxirane-2,2-dicarboxamide

Database IDs

• PubChem SID: 164239354
• PubChem CID: 3582748

CALCULATED PROPERTIES

• Acid pKa: 14.124787
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0906509
• LogD (pH = 7.4): -1.0906509
• Log P: -1.0906509
• Molar Refractivity: 65.8631 cm^3
• Polarizability: 25.057709 Å^3
• Polar Surface Area: 127.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds