lithium(1+) ion 3-hydroxy-2-(pyridin-3-ylformamido)butanoate

• ChemBase ID: 181237
• Molecular Formular: C10H11LiN2O4
• Molecular Mass: 230.14634
• Monoisotopic Mass: 230.08788639
• SMILES: N(C(C(=O)[O-])C(O)C)C(=O)c1cnccc1.[Li+]
• Canonical SMILES: CC(C(C(=O)[O-])NC(=O)c1cccnc1)O.[Li+]
• InChI: InChI=1S/C10H12N2O4.Li/c1-6(13)8(10(15)16)12-9(14)7-3-2-4-11-5-7;/h2-6,8,13H,1H3,(H,12,14)(H,15,16);/q;+1/p-1
• InChIKey: MXZCXIIUCWHXSE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 3-hydroxy-2-(pyridin-3-ylformamido)butanoate
• IUPAC Traditional name: lithium(1+) ion 3-hydroxy-2-(pyridin-3-ylformamido)butanoate

Database IDs

• PubChem SID: 164237147
• PubChem CID: 23704755

CALCULATED PROPERTIES

• Acid pKa: 3.01426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.01924
• LogD (pH = 7.4): -4.196046
• Log P: -1.4926249
• Molar Refractivity: 65.2543 cm^3
• Polarizability: 20.776161 Å^3
• Polar Surface Area: 102.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Li+
• Classification: Derivatives & analogs of Natural Compounds