Molecule

ID:64618

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃S
Molecular Mass
199.66064
Exact Mass
198.99709589
Charge
0
InChI
InChI=1S/C7H6ClN3S/c1-12-7-10-5(8)4-2-3-9-6(4)11-7/h2-3H,1H3,(H,9,10,11)
InChIKey
WEGGBXZHIWVHOI-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(Cl)c2c(n1)[nH]cc2
Isomeric Smiles
n1c2c(c(nc1SC)Cl)cc[nH]2
Calculated Properties
JChem
Acid pKa
13.108683
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6468444
LogD (pH = 7.4)
2.6471794
Log P
2.6471846
Molar Refractivity
52.3324
Polarizability
19.959042
Polar Surface Area
41.57
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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