Molecule

ID:73538

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNS
Molecular Mass
201.71628
Exact Mass
201.03789807
Charge
0
InChI
InChI=1S/C9H12ClNS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4H,5-7,11H2
InChIKey
XDZOGIGEHJMWPA-UHFFFAOYSA-N
Canonic Smiles
NCCSCc1ccc(cc1)Cl
Isomeric Smiles
Clc1ccc(cc1)CSCCN
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.6134332
LogD (pH = 7.4)
0.15586765
Log P
2.3916502
Molar Refractivity
56.5113
Polarizability
22.299818
Polar Surface Area
26.02
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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