Molecule

ID:28658

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₂S
Molecular Mass
187.25932
Exact Mass
187.06669966
Charge
0
InChI
InChI=1S/C8H13NO2S/c1-4-11-8(10)7(6(2)3)9-5-12/h6-7H,4H2,1-3H3
InChIKey
MWCPMVGNNCNZPM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(C)C)N=C=S
Isomeric Smiles
C(=NC(C(=O)OCC)C(C)C)=S
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.506595
LogD (pH = 7.4)
2.506595
Log P
2.506595
Molar Refractivity
50.4209
Polarizability
20.109219
Polar Surface Area
38.66
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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