Molecule

ID:16162

General Information
Structure
MolImage
Molecular Formula
C₅H₅ClN₂OS
Molecular Mass
176.624
Exact Mass
175.98111147
Charge
0
InChI
InChI=1S/C5H5ClN2OS/c6-3-4(9)8-5-7-1-2-10-5/h1-2H,3H2,(H,7,8,9)
InChIKey
LSDJRBFOXKCGFY-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nccs1
Isomeric Smiles
c1(NC(=O)CCl)nccs1
Calculated Properties
JChem
Acid pKa
10.610581
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0913385
LogD (pH = 7.4)
1.0910888
Log P
1.0913428
Molar Refractivity
40.3559
Polarizability
15.000405
Polar Surface Area
41.99
Rotatable Bonds
2
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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