(2Z)-3-acetamido-3-phenylprop-2-enoic acid

• ChemBase ID: 121405
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=C(\NC(=O)C)/c1ccccc1)\C(=O)O
• Canonical SMILES: CC(=O)N/C(=C\C(=O)O)/c1ccccc1
• InChI: InChI=1S/C11H11NO3/c1-8(13)12-10(7-11(14)15)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b10-7-
• InChIKey: QQBDEJVYLGPZKS-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-acetamido-3-phenylprop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-acetamido-3-phenylprop-2-enoic acid
• Synonyms: (Z)-3-acetamido-3-phenylacrylic acid

Database IDs

• PubChem SID: 162215758
• PubChem CID: 5708349

CALCULATED PROPERTIES

• Acid pKa: 3.3575628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5638915
• LogD (pH = 7.4): -2.849052
• Log P: 0.56420505
• Molar Refractivity: 56.0535 cm^3
• Polarizability: 21.096148 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true