methyl 2-{[(6,7-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate

• ChemBase ID: 203996
• Molecular Formular: C18H15NO6
• Molecular Mass: 341.3148
• Monoisotopic Mass: 341.08993721
• SMILES: c12c(c(cc(=O)o1)CNc1c(C(=O)OC)cccc1)cc(c(c2)O)O
• Canonical SMILES: COC(=O)c1ccccc1NCc1cc(=O)oc2c1cc(O)c(c2)O
• InChI: InChI=1S/C18H15NO6/c1-24-18(23)11-4-2-3-5-13(11)19-9-10-6-17(22)25-16-8-15(21)14(20)7-12(10)16/h2-8,19-21H,9H2,1H3
• InChIKey: CKECVQYXPRUTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(6,7-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate
• IUPAC Traditional name: methyl 2-{[(6,7-dihydroxy-2-oxochromen-4-yl)methyl]amino}benzoate

Database IDs

• PubChem SID: 164259906
• PubChem CID: 5574594

CALCULATED PROPERTIES

• Acid pKa: 7.824561
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.8108418
• LogD (pH = 7.4): 2.6753998
• Log P: 2.8129303
• Molar Refractivity: 91.5829 cm^3
• Polarizability: 33.957085 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds