(2E)-3-(6-hydroxy-4-oxo-4H-chromen-3-yl)prop-2-enoic acid

• ChemBase ID: 184298
• Molecular Formular: C12H8O5
• Molecular Mass: 232.18892
• Monoisotopic Mass: 232.03717336
• SMILES: c12c(=O)c(coc1ccc(c2)O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1coc2c(c1=O)cc(cc2)O
• InChI: InChI=1S/C12H8O5/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h1-6,13H,(H,14,15)/b4-1+
• InChIKey: AEVXMHSSRRMQOF-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-hydroxy-4-oxo-4H-chromen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(6-hydroxy-4-oxochromen-3-yl)prop-2-enoic acid

Database IDs

• PubChem SID: 164240208
• PubChem CID: 928643

CALCULATED PROPERTIES

• Acid pKa: 3.5682254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.59790576
• LogD (pH = 7.4): -2.0332127
• Log P: 1.3281847
• Molar Refractivity: 59.5868 cm^3
• Polarizability: 22.082212 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds