(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-acetamidoprop-2-enoic acid

• ChemBase ID: 181302
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: C(=C\c1cc2c(OCO2)cc1)(\C(=O)O)/NC(=O)C
• Canonical SMILES: CC(=O)N/C(=C/c1ccc2c(c1)OCO2)/C(=O)O
• InChI: InChI=1S/C12H11NO5/c1-7(14)13-9(12(15)16)4-8-2-3-10-11(5-8)18-6-17-10/h2-5H,6H2,1H3,(H,13,14)(H,15,16)/b9-4+
• InChIKey: QTNHDDAPMUJZSZ-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-acetamidoprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-acetamidoprop-2-enoic acid

Database IDs

• PubChem SID: 164237212
• PubChem CID: 1755800

CALCULATED PROPERTIES

• Acid pKa: 3.2591069
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7992616
• LogD (pH = 7.4): -3.0121183
• Log P: 0.42232773
• Molar Refractivity: 61.8955 cm^3
• Polarizability: 23.646572 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds