Molecule

ID:86810

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₂N₄S
Molecular Mass
311.18972
Exact Mass
309.98467264
Charge
0
InChI
InChI=1S/C12H8Cl2N4S/c1-19-12-17-10(14)9(6-15)11(18-12)16-8-4-2-7(13)3-5-8/h2-5H,1H3,(H,16,17,18)
InChIKey
NJFXQCSEZWZQJZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Nc2ccc(cc2)Cl)nc(nc1Cl)SC
Isomeric Smiles
n1c(c(c(nc1SC)Cl)C#N)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
13.646465
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.6754847
LogD (pH = 7.4)
4.675484
Log P
4.6754847
Molar Refractivity
80.6194
Polarizability
29.884829
Polar Surface Area
61.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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