Molecule

ID:86809

General Information
Structure
Molecular Formula
C₁₂H₉ClN₄S
Molecular Mass
276.74466
Exact Mass
276.02364499
Charge
0
InChI
InChI=1S/C12H9ClN4S/c1-18-12-16-10(13)9(7-14)11(17-12)15-8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16,17)
InChIKey
HGKHYIDJADDPDM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Nc2ccccc2)nc(nc1Cl)SC
Isomeric Smiles
n1c(c(c(nc1SC)Cl)C#N)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
13.899756
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.0714397
LogD (pH = 7.4)
4.0714397
Log P
4.0714397
Molar Refractivity
75.8146
Polarizability
27.98843
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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