Molecule

ID:55534

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClNS
Molecular Mass
177.69488
Exact Mass
177.03789807
Charge
0
InChI
InChI=1S/C7H11NS.ClH/c1-5-3-7(4-8)6(2)9-5;/h3H,4,8H2,1-2H3;1H
InChIKey
ITKKCCFELHOFMU-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(sc1C)C.Cl
Isomeric Smiles
c1(c(sc(c1)C)C)CN.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.77908564
LogD (pH = 7.4)
0.3797213
Log P
2.1711779
Molar Refractivity
41.7498
Polarizability
15.861468
Polar Surface Area
26.02
Rotatable Bonds
1
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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