12-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene hydrochloride

• ChemBase ID: 185488
• Molecular Formular: C14H12BrClN2
• Molecular Mass: 323.61548
• Monoisotopic Mass: 321.98723807
• SMILES: n12c3c(c4c1ccc(c4)Br)CCCc3ncc2.Cl
• Canonical SMILES: Brc1ccc2c(c1)c1CCCc3c1n2ccn3.Cl
• InChI: InChI=1S/C14H11BrN2.ClH/c15-9-4-5-13-11(8-9)10-2-1-3-12-14(10)17(13)7-6-16-12;/h4-8H,1-3H2;1H
• InChIKey: CBQBBJJQZWBZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-bromo-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-2,4,9(16),10,12,14-hexaene hydrochloride
• IUPAC Traditional name: 12-bromo-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-2,4,9(16),10,12,14-hexaene hydrochloride

Database IDs

• PubChem SID: 164241398
• PubChem CID: 52993427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0606136
• LogD (pH = 7.4): 3.0613105
• Log P: 3.0613194
• Molar Refractivity: 72.3917 cm^3
• Polarizability: 28.74765 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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