Molecule

ID:51048

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrClN₂
Molecular Mass
257.51434
Exact Mass
255.94028788
Charge
0
InChI
InChI=1S/C9H6BrClN2/c10-7-3-6(4-12)9(11)13-8(7)5-1-2-5/h3,5H,1-2H2
InChIKey
HMPGYZPQKZNNPW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)c(nc1Cl)C1CC1
Isomeric Smiles
n1c(C2CC2)c(cc(c1Cl)C#N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1158104
LogD (pH = 7.4)
3.1158104
Log P
3.1158104
Molar Refractivity
55.1023
Polarizability
20.862698
Polar Surface Area
36.68
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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