Molecule

ID:40459

General Information
Structure
Molecular Formula
C₆H₅ClOS
Molecular Mass
160.6213
Exact Mass
159.97496346
Charge
0
InChI
InChI=1S/C6H5ClOS/c1-4(8)6-5(7)2-3-9-6/h2-3H,1H3
InChIKey
GVVITKMOMFXUKN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1sccc1Cl
Isomeric Smiles
c1(c(ccs1)Cl)C(=O)C
Calculated Properties
JChem
Acid pKa
14.515588
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0478194
LogD (pH = 7.4)
2.0478194
Log P
2.0478194
Molar Refractivity
38.1555
Polarizability
14.69655
Polar Surface Area
17.07
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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