3-[(2-carboxylatoethyl)carbamoyl]-5-hydroxypyridin-1-ium

• ChemBase ID: 181744
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1(C(=O)NCCC(=O)[O-])cc(c[nH+]c1)O
• Canonical SMILES: [O-]C(=O)CCNC(=O)c1c[nH+]cc(c1)O
• InChI: InChI=1S/C9H10N2O4/c12-7-3-6(4-10-5-7)9(15)11-2-1-8(13)14/h3-5,12H,1-2H2,(H,11,15)(H,13,14)
• InChIKey: FHPYYJWFQPMLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-carboxylatoethyl)carbamoyl]-5-hydroxypyridin-1-ium
• IUPAC Traditional name: 3-[(2-carboxylatoethyl)carbamoyl]-5-hydroxypyridin-1-ium

Database IDs

• PubChem SID: 164237654
• PubChem CID: 4299371

CALCULATED PROPERTIES

• Acid pKa: 2.8060164
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7562625
• LogD (pH = 7.4): -4.2248917
• Log P: -1.7033244
• Molar Refractivity: 62.7369 cm^3
• Polarizability: 19.179937 Å^3
• Polar Surface Area: 103.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds