Molecule

ID:88463

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₂S
Molecular Mass
183.22756
Exact Mass
183.03539953
Charge
0
InChI
InChI=1S/C8H9NO2S/c1-11-8(10)6-4-12-7(9-6)5-2-3-5/h4-5H,2-3H2,1H3
InChIKey
CPLITJZCMPATMH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1csc(n1)C1CC1
Isomeric Smiles
s1c(nc(c1)C(=O)OC)C1CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7242225
LogD (pH = 7.4)
1.7242268
Log P
1.7242268
Molar Refractivity
44.7596
Polarizability
17.338676
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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