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

• ChemBase ID: 204156
• 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)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C17H18ClNO6/c1-3-12(16(22)23)19-15(21)5-4-9-8(2)10-6-11(18)13(20)7-14(10)25-17(9)24/h6-7,12,20H,3-5H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: HWZFRSHCTCVURL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260066
• PubChem CID: 5883279

CALCULATED PROPERTIES

• Acid pKa: 3.4562829
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.22589758
• LogD (pH = 7.4): -2.2135692
• Log P: 2.333683
• Molar Refractivity: 89.6622 cm^3
• Polarizability: 34.79144 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