Molecule

ID:87055

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-5-7(4-8(10)11-3)9-6(2)12-5/h4H2,1-3H3
InChIKey
AUEJOXGQRQYLDJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1nc(sc1C)C
Isomeric Smiles
n1c(C)sc(c1CC(=O)OC)C
Calculated Properties
JChem
Acid pKa
19.744583
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5655578
LogD (pH = 7.4)
1.5703948
Log P
1.5704569
Molar Refractivity
46.4681
Polarizability
17.97433
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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