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

• ChemBase ID: 206544
• Molecular Formular: C17H18ClNO6
• Molecular Mass: 367.78092
• Monoisotopic Mass: 367.08226498
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)Cl
• InChI: InChI=1S/C17H18ClNO6/c1-4-12(16(21)22)19-15(20)6-10-8(2)9-5-11(18)14(24-3)7-13(9)25-17(10)23/h5,7,12H,4,6H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: YUBKQLAPSNVVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262454
• PubChem CID: 4421874

CALCULATED PROPERTIES

• Acid pKa: 3.2613456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18446738
• LogD (pH = 7.4): -1.3989971
• Log P: 2.0350084
• Molar Refractivity: 89.5435 cm^3
• Polarizability: 34.859303 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds