4-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid

• ChemBase ID: 207664
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCCC(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-9-6-12(19)16-10(2)11(17(23)24-13(16)7-9)8-14(20)18-5-3-4-15(21)22/h6-7,19H,3-5,8H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: VGNFBTTWCRUTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
• IUPAC Traditional name: 4-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164263574
• PubChem CID: 5913264

CALCULATED PROPERTIES

• Acid pKa: 3.8117251
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.46090204
• LogD (pH = 7.4): -2.2122653
• Log P: 1.2328783
• Molar Refractivity: 85.7341 cm^3
• Polarizability: 32.769474 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds