Molecule

ID:28230

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNOS
Molecular Mass
229.72638
Exact Mass
229.03281269
Charge
0
InChI
InChI=1S/C10H12ClNOS/c1-14-9-5-3-2-4-8(9)12-10(13)6-7-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
GVBUGAFESKFYMX-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1ccccc1SC
Isomeric Smiles
N(C(=O)CCCl)c1c(SC)cccc1
Calculated Properties
JChem
Acid pKa
13.107735
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.61353
LogD (pH = 7.4)
2.613529
Log P
2.61353
Molar Refractivity
63.1325
Polarizability
23.760555
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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