Molecule

ID:57727

General Information
Structure
Molecular Formula
C₈H₆ClN₃S
Molecular Mass
211.67134
Exact Mass
210.99709589
Charge
0
InChI
InChI=1S/C8H6ClN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKey
QYWRKNBGNJZYLS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1nnc([nH]1)S
Isomeric Smiles
c1([nH]c(nn1)S)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
7.326961
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2943785
LogD (pH = 7.4)
1.906447
Log P
2.3005962
Molar Refractivity
66.6185
Polarizability
21.48399
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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