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

• ChemBase ID: 199670
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-10-12-5-4-11(19)9-14(12)24-17(23)13(10)6-7-15(20)18-8-2-3-16(21)22/h4-5,9,19H,2-3,6-8H2,1H3,(H,18,20)(H,21,22)
• InChIKey: LCALZOVLJCVOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255580
• PubChem CID: 5912963

CALCULATED PROPERTIES

• Acid pKa: 4.381132
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.012878789
• LogD (pH = 7.4): -1.8896925
• Log P: 1.1640257
• Molar Refractivity: 85.2939 cm^3
• Polarizability: 32.84085 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds