Molecule

ID:33611

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-3-8-10-7(6-13-8)5-9(11)12-4-2/h6H,3-5H2,1-2H3
InChIKey
KVBFDTCGTQSRNV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1csc(n1)CC
Isomeric Smiles
n1c(CC(=O)OCC)csc1CC
Calculated Properties
JChem
Acid pKa
19.611946
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9809383
LogD (pH = 7.4)
1.9819272
Log P
1.9819398
Molar Refractivity
50.7873
Polarizability
19.877855
Polar Surface Area
39.19
Rotatable Bonds
5
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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