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

• ChemBase ID: 193316
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)O)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OCC(=O)O
• InChI: InChI=1S/C16H12O6/c1-20-9-2-4-11-12-5-3-10(21-8-15(17)18)7-14(12)22-16(19)13(11)6-9/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: MAPRYGMPVXSUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249226
• PubChem CID: 713561

CALCULATED PROPERTIES

• Acid pKa: 3.018606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35762125
• LogD (pH = 7.4): -1.3843732
• Log P: 2.087968
• Molar Refractivity: 75.9501 cm^3
• Polarizability: 30.511118 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