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

• ChemBase ID: 207691
• Molecular Formular: C15H14ClNO6
• Molecular Mass: 339.72776
• Monoisotopic Mass: 339.05096485
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCC(=O)O
• InChI: InChI=1S/C15H14ClNO6/c1-7-8(2-3-13(19)17-6-14(20)21)15(22)23-12-5-11(18)10(16)4-9(7)12/h4-5,18H,2-3,6H2,1H3,(H,17,19)(H,20,21)
• InChIKey: ZRCQXXHGJHOLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263601
• PubChem CID: 5918654

CALCULATED PROPERTIES

• Acid pKa: 3.3242848
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9916811
• LogD (pH = 7.4): -3.3377903
• Log P: 1.2423964
• Molar Refractivity: 80.6443 cm^3
• Polarizability: 31.149805 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds