Molecule

ID:119233

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂S
Molecular Mass
211.28072
Exact Mass
211.06669966
Charge
0
InChI
InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKey
GHBAYRBVXCRIHT-UHFFFAOYSA-N
Canonic Smiles
N[C@@H](C(=O)O)CSCc1ccccc1
Isomeric Smiles
C(=O)([C@H](N)CSCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
2.4173224
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7841049
LogD (pH = 7.4)
-0.7911801
Log P
-0.7841061
Molar Refractivity
57.5364
Polarizability
22.791697
Polar Surface Area
63.32
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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