Molecule

ID:87362

General Information
Structure
Molecular Formula
C₆H₅ClOS
Molecular Mass
160.6213
Exact Mass
159.97496346
Charge
0
InChI
InChI=1S/C6H5ClOS/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2
InChIKey
KHOWLHQEABZKNA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1cccs1
Isomeric Smiles
s1cccc1C(=O)CCl
Calculated Properties
JChem
Acid pKa
14.229767
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9811186
LogD (pH = 7.4)
1.9811184
Log P
1.9811186
Molar Refractivity
38.1039
Polarizability
14.628792
Polar Surface Area
17.07
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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