Molecule

ID:22296

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrClN₃O₂
Molecular Mass
268.49568
Exact Mass
266.94101616
Charge
0
InChI
InChI=1S/C6H6BrN3O2.ClH/c7-4-1-2-5(9-8)6(3-4)10(11)12;/h1-3,9H,8H2;1H
InChIKey
SIBURLORIWZQNT-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(cc1[N+](=O)[O-])Br.Cl
Isomeric Smiles
N(N)c1c(cc(cc1)Br)[N+](=O)[O-].Cl
Calculated Properties
JChem
Acid pKa
13.745337
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.6676698
LogD (pH = 7.4)
2.7228737
Log P
2.7236252
Molar Refractivity
49.708
Polarizability
17.795403
Polar Surface Area
81.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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