2-carbamimidoylpyridin-1-ium-1-olate hydrochloride

• ChemBase ID: 83049
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: [n+]1(c(cccc1)C(=N)N)[O-].Cl
• Canonical SMILES: NC(=N)c1cccc[n+]1[O-].Cl
• InChI: InChI=1S/C6H7N3O.ClH/c7-6(8)5-3-1-2-4-9(5)10;/h1-4H,(H3,7,8);1H
• InChIKey: SUGJAPDLKREKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamimidoylpyridin-1-ium-1-olate hydrochloride
• IUPAC Traditional name: 2-carbamimidoylpyridin-1-ium-1-olate hydrochloride
• Synonyms: 2-[amino(imino)methyl]pyridinium-1-olate hydrochloride

Database IDs

• MDL Number: MFCD01566588
• PubChem SID: 162070168
• PubChem CID: 2779502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6649652
• LogD (pH = 7.4): -1.310483
• Log P: -1.1465269
• Molar Refractivity: 49.1091 cm^3
• Polarizability: 13.612883 Å^3
• Polar Surface Area: 75.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true