8-[(furan-2-ylmethyl)amino]-1λ5,4,6,9-tetraazatricyclo[5.3.1.04,11]undeca-1(11),5,7,9-tetraen-1-ylium chloride

• ChemBase ID: 198884
• Molecular Formular: C12H12ClN5O
• Molecular Mass: 277.70958
• Monoisotopic Mass: 277.07303771
• SMILES: [n+]12c3c(ncn3CC2)c(nc1)NCc1occc1.[Cl-]
• Canonical SMILES: c1coc(c1)CNc1nc[n+]2c3c1ncn3CC2.[Cl-]
• InChI: InChI=1S/C12H11N5O.ClH/c1-2-9(18-5-1)6-13-11-10-12-16(7-14-10)3-4-17(12)8-15-11;/h1-2,5,7-8H,3-4,6H2;1H
• InChIKey: KEYOLVPMEYYJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(furan-2-ylmethyl)amino]-1λ^5,4,6,9-tetraazatricyclo[5.3.1.0^4,^1^1]undeca-1(11),5,7,9-tetraen-1-ylium chloride
• IUPAC Traditional name: 8-[(furan-2-ylmethyl)amino]-1λ^5,4,6,9-tetraazatricyclo[5.3.1.0^4,^1^1]undeca-1(11),5,7,9-tetraen-1-ylium chloride

Database IDs

• PubChem SID: 164254794
• PubChem CID: 44666238

CALCULATED PROPERTIES

• Acid pKa: 14.957064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9171867
• LogD (pH = 7.4): -3.9171858
• Log P: -3.9171858
• Molar Refractivity: 66.6194 cm^3
• Polarizability: 24.716156 Å^3
• Polar Surface Area: 59.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds