Molecule

ID:64814

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClN₂
Molecular Mass
245.50364
Exact Mass
243.94028788
Charge
0
InChI
InChI=1S/C8H6BrClN2/c9-6-1-2-12-5-7(4-10)11-8(12)3-6/h1-3,5H,4H2
InChIKey
TVUSHKLKIHWGLW-UHFFFAOYSA-N
Canonic Smiles
ClCc1cn2c(n1)cc(cc2)Br
Isomeric Smiles
c1(ccn2c(c1)nc(c2)CCl)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.8020996
LogD (pH = 7.4)
2.188623
Log P
2.197016
Molar Refractivity
52.9039
Polarizability
19.858547
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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