9,10,11,12-tetrabromo-5-methyl-2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraene

• ChemBase ID: 4273
• Molecular Formular: C10H7Br4N3
• Molecular Mass: 488.79868
• Monoisotopic Mass: 484.73734524
• SMILES: c1(c(c(c2c(c1Br)nc1n2CCN1C)Br)Br)Br
• Canonical SMILES: Brc1c(Br)c(Br)c(c2c1nc1n2CCN1C)Br
• InChI: InChI=1S/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3
• InChIKey: QHCZROILDUNGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10,11,12-tetrabromo-5-methyl-2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraene
• IUPAC Traditional name: 9,10,11,12-tetrabromo-5-methyl-2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraene
• Synonyms: N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

Database IDs

• PubChem SID: 46505860; 160967705
• PubChem CID: 5326978

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1050177
• LogD (pH = 7.4): 5.1779385
• Log P: 5.1789594
• Molar Refractivity: 82.2893 cm^3
• Polarizability: 32.47058 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.45
• LOG S: -4.02
• Solubility (Water): 4.64e-02 g/l

DETAILS

DrugBank - DB04721

Drug information: experimental