4-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid

• ChemBase ID: 207225
• Molecular Formular: C17H18ClNO6
• Molecular Mass: 367.78092
• Monoisotopic Mass: 367.08226498
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCCCC(=O)O
• InChI: InChI=1S/C17H18ClNO6/c1-9-10(4-5-15(21)19-6-2-3-16(22)23)17(24)25-14-8-13(20)12(18)7-11(9)14/h7-8,20H,2-6H2,1H3,(H,19,21)(H,22,23)
• InChIKey: DDBWUJFCVDXISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid
• IUPAC Traditional name: 4-[3-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]butanoic acid

Database IDs

• PubChem SID: 164263135
• PubChem CID: 6105782

CALCULATED PROPERTIES

• Acid pKa: 4.375086
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5444053
• LogD (pH = 7.4): -2.2937422
• Log P: 1.7680703
• Molar Refractivity: 90.0987 cm^3
• Polarizability: 34.79144 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