Molecule

ID:89286

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂S
Molecular Mass
213.2966
Exact Mass
213.08234973
Charge
0
InChI
InChI=1S/C10H15NO2S/c1-10(2,3)13-9(12)8-7(6-11)4-5-14-8/h4-5H,6,11H2,1-3H3
InChIKey
WJGCUJNNRITMKZ-UHFFFAOYSA-N
Canonic Smiles
NCc1ccsc1C(=O)OC(C)(C)C
Isomeric Smiles
s1c(c(cc1)CN)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.77423483
LogD (pH = 7.4)
0.6676863
Log P
2.0693321
Molar Refractivity
57.2522
Polarizability
22.324224
Polar Surface Area
52.32
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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