Molecule

ID:50990

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NS
Molecular Mass
205.3192
Exact Mass
205.09252049
Charge
0
InChI
InChI=1S/C12H15NS/c1-4-8-12(9-5-1)13-10-6-2-3-7-11(10)14-12/h2-3,6-7,13H,1,4-5,8-9H2
InChIKey
KFQBMGYBVHJESL-UHFFFAOYSA-N
Canonic Smiles
C1CCC2(CC1)Nc1c(S2)cccc1
Isomeric Smiles
C12(Nc3c(S1)cccc3)CCCCC2
Calculated Properties
JChem
Acid pKa
15.036822
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.4334118
LogD (pH = 7.4)
3.4336646
Log P
3.433668
Molar Refractivity
63.5993
Polarizability
24.125374
Polar Surface Area
12.03
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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