Molecule

ID:120993

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-5(2)7-8(9(11)12-4)13-6(3)10-7/h5H,1-4H3
InChIKey
SYFAJDXTSHIIHX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc(nc1C(C)C)C
Isomeric Smiles
c1(c(nc(s1)C)C(C)C)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2658937
LogD (pH = 7.4)
2.2659118
Log P
2.265912
Molar Refractivity
51.3094
Polarizability
19.797262
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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