Molecule

ID:64205

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-4-12-9(11)7-5-13-8(10-7)6(2)3/h5-6H,4H2,1-3H3
InChIKey
AQWWEQDAHKVXMK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1csc(n1)C(C)C
Isomeric Smiles
c1(nc(sc1)C(C)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.544756
LogD (pH = 7.4)
2.5447607
Log P
2.5447607
Molar Refractivity
51.3104
Polarizability
19.874163
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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