2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl](methyl)amino}acetic acid

• ChemBase ID: 208465
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: c12c(CN(CC(=O)O)C)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)cc2C)CC(=O)O
• InChI: InChI=1S/C14H15NO5/c1-8-5-13(19)20-14-9(8)3-4-11(16)10(14)6-15(2)7-12(17)18/h3-5,16H,6-7H2,1-2H3,(H,17,18)
• InChIKey: MGGUJKYUDQUTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl](methyl)amino}acetic acid
• IUPAC Traditional name: {[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl](methyl)amino}acetic acid

Database IDs

• PubChem SID: 164264375
• PubChem CID: 5364184

CALCULATED PROPERTIES

• Acid pKa: 0.95723456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5626384
• LogD (pH = 7.4): -2.3616347
• Log P: -1.532614
• Molar Refractivity: 72.4388 cm^3
• Polarizability: 27.597092 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds