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

• ChemBase ID: 202050
• Molecular Formular: C15H14N2O7
• Molecular Mass: 334.28086
• Monoisotopic Mass: 334.0801008
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C15H14N2O7/c18-9-1-2-10-8(4-15(23)24-11(10)5-9)3-12(19)16-6-13(20)17-7-14(21)22/h1-2,4-5,18H,3,6-7H2,(H,16,19)(H,17,20)(H,21,22)
• InChIKey: LKGMMRUCWGWBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257960
• PubChem CID: 5929074

CALCULATED PROPERTIES

• Acid pKa: 3.5168962
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.2848103
• LogD (pH = 7.4): -4.8330436
• Log P: -1.3070507
• Molar Refractivity: 79.6849 cm^3
• Polarizability: 30.500652 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds