Molecule

ID:30078

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂S
Molecular Mass
197.25414
Exact Mass
197.0510496
Charge
0
InChI
InChI=1S/C9H11NO2S/c11-9(12)7-13-6-4-8-3-1-2-5-10-8/h1-3,5H,4,6-7H2,(H,11,12)
InChIKey
AXZGRWHZPFHEOQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCCc1ccccn1
Isomeric Smiles
C(=O)(O)CSCCc1ncccc1
Calculated Properties
JChem
Acid pKa
3.9678376
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.47901034
LogD (pH = 7.4)
-1.928334
Log P
-0.2999335
Molar Refractivity
51.806
Polarizability
20.307966
Polar Surface Area
50.19
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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