Molecule

ID:86355

General Information
Structure
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-6(2)12-9(11)4-8-5-13-7(3)10-8/h5-6H,4H2,1-3H3
InChIKey
OMRPSBRLWKSORS-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)Cc1csc(n1)C)C
Isomeric Smiles
n1c(scc1CC(=O)OC(C)C)C
Calculated Properties
JChem
Acid pKa
19.63096
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6966907
LogD (pH = 7.4)
1.6979628
Log P
1.697979
Molar Refractivity
50.5792
Polarizability
19.87773
Polar Surface Area
39.19
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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