Molecule

ID:43846

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)13-12-7/h1-4H,(H2,10,11,12)
InChIKey
IUSHKZWNRIGLGO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nsc(n1)N
Isomeric Smiles
n1c(nsc1N)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
14.292875
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0069895
LogD (pH = 7.4)
3.007138
Log P
3.00714
Molar Refractivity
65.4693
Polarizability
20.543175
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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