7,8-dihydroxy-4-[(4-phenylpiperazin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 206984
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c12c(c(cc(=O)o2)CN2CCN(CC2)c2ccccc2)ccc(c1O)O
• Canonical SMILES: O=c1cc(CN2CCN(CC2)c2ccccc2)c2c(o1)c(O)c(cc2)O
• InChI: InChI=1S/C20H20N2O4/c23-17-7-6-16-14(12-18(24)26-20(16)19(17)25)13-21-8-10-22(11-9-21)15-4-2-1-3-5-15/h1-7,12,23,25H,8-11,13H2
• InChIKey: CELBURDFNXLJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydroxy-4-[(4-phenylpiperazin-1-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 7,8-dihydroxy-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164262894
• PubChem CID: 5576756

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9736215
• LogD (pH = 7.4): 3.0841722
• Log P: 3.0305345
• Molar Refractivity: 99.8425 cm^3
• Polarizability: 37.651722 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.9933195

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds