4-methyl-2H-chromen-2-one

• ChemBase ID: 6387
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: O=c1oc2ccccc2c(C)c1
• Canonical SMILES: O=c1cc(C)c2c(o1)cccc2
• InChI: InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3
• InChIKey: PSGQCCSGKGJLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-methylcoumarin
• Synonyms: 4-METHYL-2H-CHROMEN-2-ONE

Database IDs

• PubChem SID: 162103455
• PubChem CID: 11833

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0827541
• LogD (pH = 7.4): 2.0827541
• Log P: 2.0827541
• Molar Refractivity: 45.8306 cm^3
• Polarizability: 17.536346 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.05
• LOG S: -2.71
• Solubility (Water): 3.11e-01 g/l

DETAILS

DrugBank - DB08785

Drug information: experimental