(2E)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enoic acid

• ChemBase ID: 191405
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: C1(=Cc2c(O[C@H]1C)cccc2)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C1=Cc2ccccc2O[C@H]1C
• InChI: InChI=1S/C13H12O3/c1-9-10(6-7-13(14)15)8-11-4-2-3-5-12(11)16-9/h2-9H,1H3,(H,14,15)/b7-6+/t9-/m0/s1
• InChIKey: OEZHHHFRMDIKIH-UCUJLANTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enoic acid

Database IDs

• PubChem SID: 164247315
• PubChem CID: 711665

CALCULATED PROPERTIES

• Acid pKa: 4.408095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.279254
• LogD (pH = 7.4): -0.478376
• Log P: 2.4033728
• Molar Refractivity: 62.0559 cm^3
• Polarizability: 23.265207 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds