3-[(3-carboxylatopropyl)carbamoyl]-5-hydroxypyridin-1-ium

• ChemBase ID: 181252
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1(C(=O)NCCCC(=O)[O-])cc(c[nH+]c1)O
• Canonical SMILES: [O-]C(=O)CCCNC(=O)c1c[nH+]cc(c1)O
• InChI: InChI=1S/C10H12N2O4/c13-8-4-7(5-11-6-8)10(16)12-3-1-2-9(14)15/h4-6,13H,1-3H2,(H,12,16)(H,14,15)
• InChIKey: SLNRADBTOAQAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237162
• PubChem CID: 3279961

CALCULATED PROPERTIES

• Acid pKa: 2.8423502
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.466253
• LogD (pH = 7.4): -3.9362333
• Log P: -1.3999133
• Molar Refractivity: 67.4919 cm^3
• Polarizability: 20.99744 Å^3
• Polar Surface Area: 103.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds