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

• ChemBase ID: 207130
• Molecular Formular: C18H9BrO5
• Molecular Mass: 385.16506
• Monoisotopic Mass: 383.96333539
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(oc(=O)c1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C18H9BrO5/c19-10-1-4-15-9(5-10)6-14(18(22)24-15)13-8-17(21)23-16-7-11(20)2-3-12(13)16/h1-8,20H
• InChIKey: QNRUODVMKCRWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-(7-hydroxy-2-oxo-2H-chromen-4-yl)-2H-chromen-2-one
• IUPAC Traditional name: 6-bromo-3-(7-hydroxy-2-oxochromen-4-yl)chromen-2-one

Database IDs

• PubChem SID: 164263040
• PubChem CID: 5576861

CALCULATED PROPERTIES

• Acid pKa: 7.6154666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3706937
• LogD (pH = 7.4): 3.1691735
• Log P: 3.3739884
• Molar Refractivity: 90.3358 cm^3
• Polarizability: 34.115917 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