Molecule

ID:63906

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClN₂
Molecular Mass
245.50364
Exact Mass
243.94028788
Charge
0
InChI
InChI=1S/C8H6BrClN2/c9-7-2-1-3-8-11-6(4-10)5-12(7)8/h1-3,5H,4H2
InChIKey
JCBOTFARJNZXEH-UHFFFAOYSA-N
Canonic Smiles
ClCc1cn2c(n1)cccc2Br
Isomeric Smiles
n12c(nc(c2)CCl)cccc1Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.4508313
LogD (pH = 7.4)
1.8871278
Log P
1.8973715
Molar Refractivity
52.6859
Polarizability
19.901161
Polar Surface Area
17.3
Rotatable Bonds
1
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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