Molecule

ID:28244

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClNOS
Molecular Mass
203.6891
Exact Mass
203.01716263
Charge
0
InChI
InChI=1S/C8H10ClNOS/c9-4-3-8(11)10-6-7-2-1-5-12-7/h1-2,5H,3-4,6H2,(H,10,11)
InChIKey
XPMKYTIFCFPCBC-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)NCc1cccs1
Isomeric Smiles
C(=O)(NCc1sccc1)CCCl
Calculated Properties
JChem
Acid pKa
13.739217
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6050987
LogD (pH = 7.4)
1.6050986
Log P
1.6050987
Molar Refractivity
50.3177
Polarizability
19.437126
Polar Surface Area
29.1
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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