3-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 183286
• Molecular Formular: C12H8O3
• Molecular Mass: 200.19012
• Monoisotopic Mass: 200.04734412
• SMILES: c12c(occ2C)cc2oc(=O)ccc2c1
• Canonical SMILES: O=c1ccc2c(o1)cc1c(c2)c(co1)C
• InChI: InChI=1S/C12H8O3/c1-7-6-14-11-5-10-8(4-9(7)11)2-3-12(13)15-10/h2-6H,1H3
• InChIKey: NHIJIVPEMQAWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: psoralen,4'-methyl

Database IDs

• PubChem SID: 164239196
• PubChem CID: 608273

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4559045
• LogD (pH = 7.4): 2.4559045
• Log P: 2.4559045
• Molar Refractivity: 55.4309 cm^3
• Polarizability: 21.834726 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds