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

• ChemBase ID: 199116
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCCCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-9-11-5-4-10(18)7-13(11)23-16(22)12(9)8-14(19)17-6-2-3-15(20)21/h4-5,7,18H,2-3,6,8H2,1H3,(H,17,19)(H,20,21)
• InChIKey: VCBCBKLSZXVRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255026
• PubChem CID: 6277039

CALCULATED PROPERTIES

• Acid pKa: 3.8503408
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9364142
• LogD (pH = 7.4): -2.6731322
• Log P: 0.719457
• Molar Refractivity: 80.6929 cm^3
• Polarizability: 31.013458 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