7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 193563
• Molecular Formular: C18H10O5
• Molecular Mass: 306.269
• Monoisotopic Mass: 306.05282342
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C18H10O5/c19-11-5-6-12-13(9-17(20)22-16(12)8-11)14-7-10-3-1-2-4-15(10)23-18(14)21/h1-9,19H
• InChIKey: AAFQUFFWQFQGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164249473
• PubChem CID: 5417061

CALCULATED PROPERTIES

• Acid pKa: 7.6154747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.601941
• LogD (pH = 7.4): 2.400424
• Log P: 2.6052358
• Molar Refractivity: 82.713 cm^3
• Polarizability: 31.275389 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds