(2Z)-2-(phenylformamido)-3-(pyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 119215
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: C(=C\c1cnccc1)(\NC(=O)c1ccccc1)/C(=O)O
• Canonical SMILES: OC(=O)/C(=C/c1cccnc1)/NC(=O)c1ccccc1
• InChI: InChI=1S/C15H12N2O3/c18-14(12-6-2-1-3-7-12)17-13(15(19)20)9-11-5-4-8-16-10-11/h1-10H,(H,17,18)(H,19,20)/b13-9-
• InChIKey: ZGESMGHIJHPTEJ-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(phenylformamido)-3-(pyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-(phenylformamido)-3-(pyridin-3-yl)prop-2-enoic acid
• Synonyms: (Z)-2-benzamido-3-(pyridin-3-yl)acrylic acid

Database IDs

• PubChem SID: 162107422
• PubChem CID: 7370913

CALCULATED PROPERTIES

• Acid pKa: 3.3174481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33255148
• LogD (pH = 7.4): -1.8255556
• Log P: 0.37707716
• Molar Refractivity: 74.6422 cm^3
• Polarizability: 27.730558 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true