2-[(2E)-3-(furan-2-yl)prop-2-enamido]-5-hydroxybenzoic acid

• ChemBase ID: 188981
• Molecular Formular: C14H11NO5
• Molecular Mass: 273.24084
• Monoisotopic Mass: 273.06372246
• SMILES: c1(c(NC(=O)/C=C/c2occc2)ccc(c1)O)C(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1C(=O)O)O)/C=C/c1ccco1
• InChI: InChI=1S/C14H11NO5/c16-9-3-5-12(11(8-9)14(18)19)15-13(17)6-4-10-2-1-7-20-10/h1-8,16H,(H,15,17)(H,18,19)/b6-4+
• InChIKey: UHLPGDBMEUJZFF-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(furan-2-yl)prop-2-enamido]-5-hydroxybenzoic acid
• IUPAC Traditional name: 2-[(2E)-3-(furan-2-yl)prop-2-enamido]-5-hydroxybenzoic acid

Database IDs

• PubChem SID: 164244891
• PubChem CID: 879333

CALCULATED PROPERTIES

• Acid pKa: 3.3071058
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.45849577
• LogD (pH = 7.4): -0.79334867
• Log P: 2.6346524
• Molar Refractivity: 72.9652 cm^3
• Polarizability: 26.348444 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds