Molecule

ID:74195

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂S
Molecular Mass
197.25414
Exact Mass
197.0510496
Charge
0
InChI
InChI=1S/C9H11NO2S/c1-12-9(11)7-13-6-8-3-2-4-10-5-8/h2-5H,6-7H2,1H3
InChIKey
OCFOEGVGGPQUAK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CSCc1cccnc1
Isomeric Smiles
n1cc(ccc1)CSCC(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8607662
LogD (pH = 7.4)
0.9380408
Log P
0.9391457
Molar Refractivity
52.3979
Polarizability
20.62982
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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