2-(1-oxo-1H-isochromen-3-yl)benzoic acid

• ChemBase ID: 183805
• Molecular Formular: C16H10O4
• Molecular Mass: 266.2482
• Monoisotopic Mass: 266.0579088
• SMILES: c1(oc(=O)c2c(c1)cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1cc2ccccc2c(=O)o1
• InChI: InChI=1S/C16H10O4/c17-15(18)13-8-4-3-7-12(13)14-9-10-5-1-2-6-11(10)16(19)20-14/h1-9H,(H,17,18)
• InChIKey: XVWRERRMNCYVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-1H-isochromen-3-yl)benzoic acid
• IUPAC Traditional name: 2-(1-oxoisochromen-3-yl)benzoic acid

Database IDs

• PubChem SID: 164239715
• PubChem CID: 768629

CALCULATED PROPERTIES

• Acid pKa: 3.3534303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8768417
• LogD (pH = 7.4): -0.4053456
• Log P: 3.0088778
• Molar Refractivity: 74.4253 cm^3
• Polarizability: 27.675285 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds