8-[(dimethylamino)methyl]-4,7-dihydroxy-3-phenyl-2H-chromen-2-one

• ChemBase ID: 219340
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: c1(c(c2c(oc1=O)c(c(cc2)O)CN(C)C)O)c1ccccc1
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)c(c2O)c1ccccc1)C
• InChI: InChI=1S/C18H17NO4/c1-19(2)10-13-14(20)9-8-12-16(21)15(18(22)23-17(12)13)11-6-4-3-5-7-11/h3-9,20-21H,10H2,1-2H3
• InChIKey: GWAASZPEOFNSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dimethylamino)methyl]-4,7-dihydroxy-3-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 8-[(dimethylamino)methyl]-4,7-dihydroxy-3-phenylchromen-2-one

Database IDs

• PubChem SID: 164275250
• PubChem CID: 54715633

CALCULATED PROPERTIES

• Acid pKa: 6.1986322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17789161
• LogD (pH = 7.4): 0.57136106
• Log P: 0.72053635
• Molar Refractivity: 88.4166 cm^3
• Polarizability: 33.61489 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds