2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylacetamido]acetic acid

• ChemBase ID: 199321
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)O)CC(=O)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(C(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O)C
• InChI: InChI=1S/C16H17NO6/c1-8-10-4-5-12(18)9(2)15(10)23-16(22)11(8)6-13(19)17(3)7-14(20)21/h4-5,18H,6-7H2,1-3H3,(H,20,21)
• InChIKey: BRVVEZXNAYKKPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylacetamido]acetic acid
• IUPAC Traditional name: [2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-methylacetamido]acetic acid

Database IDs

• PubChem SID: 164255231
• PubChem CID: 5417140

CALCULATED PROPERTIES

• Acid pKa: 3.3640416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1918684
• LogD (pH = 7.4): -2.5426185
• Log P: 0.9308805
• Molar Refractivity: 81.1764 cm^3
• Polarizability: 30.942482 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds