Molecule
ID:14375
General Information
Molecular Formula
C₁₂H₁₅NO₂S
Molecular Mass
237.318
Exact Mass
237.08234973
Charge
0
InChI
InChI=1S/C12H15NO2S/c1-8(9-5-3-2-4-6-9)11-13-10(7-16-11)12(14)15/h2-6,8,10-11,13H,7H2,1H3,(H,14,15)
InChIKey
XTLKRSWKWLNJDS-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccc1)C1SCC(N1)C(=O)O
Isomeric Smiles
C1(C(c2ccccc2)C)NC(CS1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2267547
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.10811976
LogD (pH = 7.4)
-0.24702385
Log P
-0.1108093
Molar Refractivity
64.5532
Polarizability
25.67439
Polar Surface Area
49.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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