3-[(6-carboxylatohexyl)carbamoyl]-5-hydroxypyridin-1-ium

• ChemBase ID: 181035
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1(C(=O)NCCCCCCC(=O)[O-])cc(c[nH+]c1)O
• Canonical SMILES: [O-]C(=O)CCCCCCNC(=O)c1c[nH+]cc(c1)O
• InChI: InChI=1S/C13H18N2O4/c16-11-7-10(8-14-9-11)13(19)15-6-4-2-1-3-5-12(17)18/h7-9,16H,1-6H2,(H,15,19)(H,17,18)
• InChIKey: LVCBUOAQGBKVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-carboxylatohexyl)carbamoyl]-5-hydroxypyridin-1-ium
• IUPAC Traditional name: 3-[(6-carboxylatohexyl)carbamoyl]-5-hydroxypyridin-1-ium

Database IDs

• PubChem SID: 164236945
• PubChem CID: 3815581

CALCULATED PROPERTIES

• Acid pKa: 4.463586
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3135325
• LogD (pH = 7.4): -2.1503844
• Log P: 0.5390928
• Molar Refractivity: 81.2949 cm^3
• Polarizability: 26.469929 Å^3
• Polar Surface Area: 103.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds