Molecule

ID:64683

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-8(2,3)11-7(10)6-4-12-5-9-6/h4-5H,1-3H3
InChIKey
ASFCWAMAQOUEFY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ncsc1)OC(C)(C)C
Isomeric Smiles
s1cc(nc1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8753245
LogD (pH = 7.4)
1.8753256
Log P
1.8753256
Molar Refractivity
46.7253
Polarizability
18.123743
Polar Surface Area
39.19
Rotatable Bonds
3
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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