Molecule

ID:87104

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClOS
Molecular Mass
200.68516
Exact Mass
200.00626359
Charge
0
InChI
InChI=1S/C9H9ClOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
InChIKey
VIUDWXCHYJJHLD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CSc1ccc(cc1)Cl
Isomeric Smiles
S(c1ccc(cc1)Cl)CC(=O)C
Calculated Properties
JChem
Acid pKa
18.509188
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7017825
LogD (pH = 7.4)
2.7017825
Log P
2.7017825
Molar Refractivity
53.405
Polarizability
20.832722
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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