7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 126365
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: O=c1c2c(occ1c1ccc(OC)c(O)c1)cc(O)cc2
• Canonical SMILES: COc1ccc(cc1O)c1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
• InChIKey: ZZAJQOPSWWVMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: calycosin
• Synonyms: 7,3'-dihydroxy-4'-methoxyisoflavone; 3',7-dihydroxy-4'-methoxyisoflavone; 3'-hydroxyformononetin; Calycosin; Calycosin

Database IDs

• CAS Number: 20575-57-9
• PubChem SID: 162220699
• PubChem CID: 5280448
• CHEBI ID: 17793
• CHEMBL: 241608
• Chemspider ID: 4444104
• Unique Ingredient Identifier: 09N3E8P7TA
• Wikipedia Title: Calycosin

CALCULATED PROPERTIES

• Acid pKa: 6.4770565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5295472
• LogD (pH = 7.4): 1.6194115
• Log P: 2.5727665
• Molar Refractivity: 76.1652 cm^3
• Polarizability: 29.012115 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder