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

• ChemBase ID: 202779
• Molecular Formular: C17H17ClN2O7
• Molecular Mass: 396.77908
• Monoisotopic Mass: 396.07242857
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H17ClN2O7/c1-8-9(2-3-14(22)19-6-15(23)20-7-16(24)25)17(26)27-13-5-12(21)11(18)4-10(8)13/h4-5,21H,2-3,6-7H2,1H3,(H,19,22)(H,20,23)(H,24,25)
• InChIKey: SSZVGMXOKPZNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258689
• PubChem CID: 5914643

CALCULATED PROPERTIES

• Acid pKa: 3.705779
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7296339
• LogD (pH = 7.4): -4.3249574
• Log P: 0.13711315
• Molar Refractivity: 93.4478 cm^3
• Polarizability: 36.10609 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds