Molecule

ID:27385

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂OS
Molecular Mass
230.71444
Exact Mass
230.02806166
Charge
0
InChI
InChI=1S/C9H11ClN2OS/c10-8-4-2-1-3-7(8)5-14-6-9(13)12-11/h1-4H,5-6,11H2,(H,12,13)
InChIKey
WJTBDJXQXJLGTA-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSCc1ccccc1Cl
Isomeric Smiles
C(=O)(NN)CSCc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
11.889489
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5091141
LogD (pH = 7.4)
1.5115067
Log P
1.5115504
Molar Refractivity
60.8968
Polarizability
23.433084
Polar Surface Area
55.12
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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