3-(2-oxopropyl)-2H-chromen-2-one

• ChemBase ID: 180790
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1(c(=O)oc2c(c1)cccc2)CC(=O)C
• Canonical SMILES: CC(=O)Cc1cc2ccccc2oc1=O
• InChI: InChI=1S/C12H10O3/c1-8(13)6-10-7-9-4-2-3-5-11(9)15-12(10)14/h2-5,7H,6H2,1H3
• InChIKey: DKBZNUVHFQBCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopropyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(2-oxopropyl)chromen-2-one

Database IDs

• PubChem SID: 164236700
• PubChem CID: 927507

CALCULATED PROPERTIES

• Acid pKa: 12.148514
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6328624
• LogD (pH = 7.4): 1.6328548
• Log P: 1.6328626
• Molar Refractivity: 55.7232 cm^3
• Polarizability: 21.296892 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds