2-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid

• ChemBase ID: 205788
• Molecular Formular: C14H13NO7
• Molecular Mass: 307.25552
• Monoisotopic Mass: 307.06920176
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCC(=O)O
• InChI: InChI=1S/C14H13NO7/c1-6-7-2-3-9(16)12(20)13(7)22-14(21)8(6)4-10(17)15-5-11(18)19/h2-3,16,20H,4-5H2,1H3,(H,15,17)(H,18,19)
• InChIKey: AVGNISQQLUQZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid
• IUPAC Traditional name: [2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamido]acetic acid

Database IDs

• PubChem SID: 164261698
• PubChem CID: 5934006

CALCULATED PROPERTIES

• Acid pKa: 3.1565695
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7791955
• LogD (pH = 7.4): -3.0138438
• Log P: 0.5402177
• Molar Refractivity: 73.2194 cm^3
• Polarizability: 28.040377 Å^3
• Polar Surface Area: 133.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds