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

• ChemBase ID: 204404
• Molecular Formular: C16H15ClN2O7
• Molecular Mass: 382.7525
• Monoisotopic Mass: 382.05677851
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H15ClN2O7/c1-7-8-2-10(17)11(20)4-12(8)26-16(25)9(7)3-13(21)18-5-14(22)19-6-15(23)24/h2,4,20H,3,5-6H2,1H3,(H,18,21)(H,19,22)(H,23,24)
• InChIKey: PGCZVTQDTCKHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260314
• PubChem CID: 5912179

CALCULATED PROPERTIES

• Molar Refractivity: 88.8468 cm^3
• Polarizability: 34.2908 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.5938888
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.2839293
• LogD (pH = 7.4): -4.819176
• Log P: -0.3074555

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds