Molecule

ID:12699

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃OS₂
Molecular Mass
237.73022
Exact Mass
236.97973157
Charge
0
InChI
InChI=1S/C6H8ClN3OS2/c1-2-12-6-9-5(13-10-6)8-4(11)3-7/h2-3H2,1H3,(H,8,9,10,11)
InChIKey
UEJSNOJZYZYAAE-UHFFFAOYSA-N
Canonic Smiles
CCSc1nsc(n1)NC(=O)CCl
Isomeric Smiles
n1c(nsc1NC(=O)CCl)SCC
Calculated Properties
JChem
Acid pKa
10.198971
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3523736
LogD (pH = 7.4)
2.351727
Log P
2.352382
Molar Refractivity
57.6719
Polarizability
20.914846
Polar Surface Area
54.88
Rotatable Bonds
4
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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