(2E)-3-(7-methoxy-4-oxo-4H-chromen-3-yl)prop-2-enoic acid

• ChemBase ID: 191435
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: c12c(=O)c(coc1cc(cc2)OC)/C=C/C(=O)O
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)/C=C/C(=O)O
• InChI: InChI=1S/C13H10O5/c1-17-9-3-4-10-11(6-9)18-7-8(13(10)16)2-5-12(14)15/h2-7H,1H3,(H,14,15)/b5-2+
• InChIKey: DUNUQPDBMKRLMT-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(7-methoxy-4-oxo-4H-chromen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoic acid

Database IDs

• PubChem SID: 164247345
• PubChem CID: 905630

CALCULATED PROPERTIES

• Acid pKa: 3.496183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52126515
• LogD (pH = 7.4): -1.9024429
• Log P: 1.4740789
• Molar Refractivity: 64.0691 cm^3
• Polarizability: 23.977976 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds