Molecule

ID:118458

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClOS
Molecular Mass
200.68516
Exact Mass
200.00626359
Charge
0
InChI
InChI=1S/C9H9ClOS/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
XBHCZTBLBGYYFR-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)CSCc1ccccc1
Isomeric Smiles
C(=O)(Cl)CSCc1ccccc1
Calculated Properties
JChem
Acid pKa
18.535963
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5442538
LogD (pH = 7.4)
2.5442538
Log P
2.5442538
Molar Refractivity
53.6442
Polarizability
20.845633
Polar Surface Area
17.07
Rotatable Bonds
4
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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