9,10-dimethyl-1,5,7,9-tetraazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol hydrochloride

• ChemBase ID: 193444
• Molecular Formular: C10H13ClN4O
• Molecular Mass: 240.68942
• Monoisotopic Mass: 240.07778874
• SMILES: c12c3n(ccc3nc(n1)O)CC(N2C)C.Cl
• Canonical SMILES: CC1Cn2ccc3c2c(N1C)nc(n3)O.Cl
• InChI: InChI=1S/C10H12N4O.ClH/c1-6-5-14-4-3-7-8(14)9(13(6)2)12-10(15)11-7;/h3-4,6H,5H2,1-2H3,(H,11,12,15);1H
• InChIKey: FNCJRALXILKKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethyl-1,5,7,9-tetraazatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-6-ol hydrochloride
• IUPAC Traditional name: 9,10-dimethyl-1,5,7,9-tetraazatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-6-ol hydrochloride

Database IDs

• PubChem SID: 164249354
• PubChem CID: 52993777

CALCULATED PROPERTIES

• Acid pKa: 14.578308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0807834
• LogD (pH = 7.4): 2.0807958
• Log P: 2.080796
• Molar Refractivity: 57.4523 cm^3
• Polarizability: 22.05953 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds