5,7-dihydroxy-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one

• ChemBase ID: 218193
• Molecular Formular: C18H22N2O6
• Molecular Mass: 362.37708
• Monoisotopic Mass: 362.14778643
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)O)C)CC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C18H22N2O6/c1-11-13(10-16(24)20-4-2-19(3-5-20)6-7-21)18(25)26-15-9-12(22)8-14(23)17(11)15/h8-9,21-23H,2-7,10H2,1H3
• InChIKey: DGARCRWEOXGMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 5,7-dihydroxy-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-4-methylchromen-2-one

Database IDs

• PubChem SID: 164274103
• PubChem CID: 16408171

CALCULATED PROPERTIES

• Acid pKa: 7.515948
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6348696
• LogD (pH = 7.4): -0.6322743
• Log P: -0.6086716
• Molar Refractivity: 94.3739 cm^3
• Polarizability: 36.186253 Å^3
• Polar Surface Area: 110.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds