Molecule

ID:52236

General Information
Structure
Molecular Formula
C₁₁H₁₅NS
Molecular Mass
193.3085
Exact Mass
193.09252049
Charge
0
InChI
InChI=1S/C11H15NS/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H2,12,13)
InChIKey
LMQJGHURUMNXOX-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(cc1)C(=S)N
Isomeric Smiles
C(=S)(c1ccc(cc1)CCCC)N
Calculated Properties
JChem
Acid pKa
12.853659
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.560883
LogD (pH = 7.4)
3.5608845
Log P
3.560883
Molar Refractivity
61.9715
Polarizability
23.880089
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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