Molecule

ID:41202

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClN₂
Molecular Mass
245.50364
Exact Mass
243.94028788
Charge
0
InChI
InChI=1S/C8H6BrClN2/c1-4-6(3-11)8(10)12-5(2)7(4)9/h1-2H3
InChIKey
UUEREACRVVTQKF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Cl)nc(c(c1C)Br)C
Isomeric Smiles
c1(c(nc(c(c1C)Br)C)Cl)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8494356
LogD (pH = 7.4)
2.8494356
Log P
2.8494356
Molar Refractivity
52.7443
Polarizability
19.683346
Polar Surface Area
36.68
Rotatable Bonds
0
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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