Molecule

ID:81689

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O₂S
Molecular Mass
232.68726
Exact Mass
232.00732622
Charge
0
InChI
InChI=1S/C8H9ClN2O2S/c1-5-2-6(14-4-5)8(13)11-10-7(12)3-9/h2,4H,3H2,1H3,(H,10,12)(H,11,13)
InChIKey
OCSFJXWDMXMKJA-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(sc1)C(=O)NNC(=O)CCl
Isomeric Smiles
s1c(cc(c1)C)C(=O)NNC(=O)CCl
Calculated Properties
JChem
Acid pKa
7.5717587
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.194837
LogD (pH = 7.4)
1.0066268
Log P
1.1980833
Molar Refractivity
54.6866
Polarizability
20.49635
Polar Surface Area
58.2
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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