2-[(5-hydroxypyridin-3-yl)formamido]pentanedioic acid

• ChemBase ID: 186371
• Molecular Formular: C11H12N2O6
• Molecular Mass: 268.22278
• Monoisotopic Mass: 268.06953611
• SMILES: C(=O)(c1cc(cnc1)O)NC(C(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1cncc(c1)O
• InChI: InChI=1S/C11H12N2O6/c14-7-3-6(4-12-5-7)10(17)13-8(11(18)19)1-2-9(15)16/h3-5,8,14H,1-2H2,(H,13,17)(H,15,16)(H,18,19)
• InChIKey: XFZGYOJFPGPYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxypyridin-3-yl)formamido]pentanedioic acid
• IUPAC Traditional name: 2-[(5-hydroxypyridin-3-yl)formamido]pentanedioic acid

Database IDs

• PubChem SID: 164242281
• PubChem CID: 3136477

CALCULATED PROPERTIES

• Acid pKa: 2.342777
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.1516895
• LogD (pH = 7.4): -7.6886573
• Log P: -2.0030663
• Molar Refractivity: 61.226 cm^3
• Polarizability: 23.389975 Å^3
• Polar Surface Area: 136.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds