Molecule
ID:124000
General Information
Molecular Formula
C₁₃H₁₅NO₂S
Molecular Mass
249.3287
Exact Mass
249.08234973
Charge
0
InChI
InChI=1S/C13H15NO2S/c1-14(2)8-10-11(15)6-9(7-12(10)16)13-4-3-5-17-13/h3-5,8-9H,6-7H2,1-2H3/b10-8-
InChIKey
QKHSAKMCQUWJQT-NTMALXAHSA-N
Canonic Smiles
CN(/C=C/1\C(=O)CC(CC1=O)c1cccs1)C
Isomeric Smiles
C\1(=C\N(C)C)/C(=O)CC(c2sccc2)CC1=O
Calculated Properties
JChem
Acid pKa
17.290173
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1674888
LogD (pH = 7.4)
2.1936145
Log P
2.193958
Molar Refractivity
68.6335
Polarizability
25.878214
Polar Surface Area
37.38
Rotatable Bonds
2
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
No Data Available
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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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