Molecule

ID:122818

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClN₃S
Molecular Mass
211.67134
Exact Mass
210.99709589
Charge
0
InChI
InChI=1S/C8H6ClN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKey
NTQZVPQAJQHJLJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1nnc([nH]1)S
Isomeric Smiles
[nH]1c(nnc1S)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
7.323159
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2942889
LogD (pH = 7.4)
1.9280396
Log P
2.3005962
Molar Refractivity
66.6185
Polarizability
21.468044
Polar Surface Area
41.57
Rotatable Bonds
1
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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