12-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene; methanesulfonic acid

• ChemBase ID: 190409
• Molecular Formular: C15H19BrN2O3S
• Molecular Mass: 387.29196
• Monoisotopic Mass: 386.02997548
• SMILES: n12c3c(c4c1ccc(c4)Br)CCCC3NCC2.S(=O)(=O)(O)C
• Canonical SMILES: CS(=O)(=O)O.Brc1ccc2c(c1)c1CCCC3c1n2CCN3
• InChI: InChI=1S/C14H15BrN2.CH4O3S/c15-9-4-5-13-11(8-9)10-2-1-3-12-14(10)17(13)7-6-16-12;1-5(2,3)4/h4-5,8,12,16H,1-3,6-7H2;1H3,(H,2,3,4)
• InChIKey: ZXABYDLIKKKWAL-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-9(16),10,12,14-tetraene; methanesulfonic acid
• IUPAC Traditional name: 12-bromo-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene; methanesulfonic acid

Database IDs

• PubChem SID: 164246319
• PubChem CID: 52993689

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46630734
• LogD (pH = 7.4): 2.089181
• Log P: 3.3600545
• Molar Refractivity: 73.0023 cm^3
• Polarizability: 29.14549 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3SO3H
• Classification: Derivatives & analogs of Natural Compounds