Molecule

ID:82823

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆BrClN₄
Molecular Mass
321.55984
Exact Mass
319.94643589
Charge
0
InChI
InChI=1S/C12H6BrClN4/c13-12-17-10(5-15)11(6-16)18(12)7-8-1-3-9(14)4-2-8/h1-4H,7H2
InChIKey
TWNIVWNTOPVSCH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C#N)nc(n1Cc1ccc(cc1)Cl)Br
Isomeric Smiles
n1(c(nc(c1C#N)C#N)Br)Cc1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4890807
LogD (pH = 7.4)
3.4890807
Log P
3.4890807
Molar Refractivity
71.9004
Polarizability
27.050396
Polar Surface Area
65.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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