Molecule

ID:101767

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClN₃S
Molecular Mass
211.67134
Exact Mass
210.99709589
Charge
0
InChI
InChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-11-8(10)12-13-7/h1-4H,(H2,10,12)
InChIKey
XVSZVIZTUWVCFL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1snc(n1)N
Isomeric Smiles
n1c(snc1N)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
14.502186
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8115761
LogD (pH = 7.4)
2.8117177
Log P
2.8117197
Molar Refractivity
65.6325
Polarizability
20.538412
Polar Surface Area
51.8
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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