4-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]butanoic acid

• ChemBase ID: 200631
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c12c(c(cc(=O)o1)CC(=O)NCCCC(=O)O)ccc(c2C)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2C)O)NCCCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-9-12(18)5-4-11-10(8-15(22)23-16(9)11)7-13(19)17-6-2-3-14(20)21/h4-5,8,18H,2-3,6-7H2,1H3,(H,17,19)(H,20,21)
• InChIKey: MALHCOJCXXDRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]butanoic acid
• IUPAC Traditional name: 4-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164256541
• PubChem CID: 5913328

CALCULATED PROPERTIES

• Acid pKa: 4.083842
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.59266067
• LogD (pH = 7.4): -2.3341777
• Log P: 0.8373279
• Molar Refractivity: 81.377 cm^3
• Polarizability: 30.942318 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