2-({8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanoic acid

• ChemBase ID: 190898
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)O)C)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(C(=O)O)C
• InChI: InChI=1S/C17H14O6/c1-9(16(18)19)22-11-4-6-13-12-5-3-10(21-2)7-14(12)17(20)23-15(13)8-11/h3-9H,1-2H3,(H,18,19)
• InChIKey: AKRPXZBUUJNOJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanoic acid
• IUPAC Traditional name: 2-({8-methoxy-6-oxobenzo[c]chromen-3-yl}oxy)propanoic acid

Database IDs

• PubChem SID: 164246808
• PubChem CID: 2906441

CALCULATED PROPERTIES

• Acid pKa: 3.0779393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26568624
• LogD (pH = 7.4): -0.807843
• Log P: 2.6567326
• Molar Refractivity: 80.444 cm^3
• Polarizability: 32.346893 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds