Molecule

ID:83161

General Information
Structure
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)7-8(10)13-12-11-7/h1-4H,10H2
InChIKey
CWWWFWUOEYNACY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nnsc1N
Isomeric Smiles
n1nc(c(s1)N)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
16.477587
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5361352
LogD (pH = 7.4)
2.5361733
Log P
2.5361738
Molar Refractivity
53.7853
Polarizability
21.206833
Polar Surface Area
51.8
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
Navigation
CAS 388088-77-5|4-(4-chlorophenyl)-1,2,3-thiadiazol-5-amine|4-(4-chlorophenyl)-1,2,3-thiadiazol-5-amine|4-(4-Chlorophenyl)-1,2,3-thiadiazol-5-amine | Molfinder