Molecule

ID:24748

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₂S
Molecular Mass
183.22756
Exact Mass
183.03539953
Charge
0
InChI
InChI=1S/C8H9NO2S/c1-6(8(10)11)12-7-4-2-3-5-9-7/h2-6H,1H3,(H,10,11)
InChIKey
FAAIBCMHMKYUAH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1ccccn1)C
Isomeric Smiles
C(=O)(C(Sc1ncccc1)C)O
Calculated Properties
JChem
Acid pKa
2.7229173
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2009094
LogD (pH = 7.4)
-1.6319119
Log P
0.9994484
Molar Refractivity
47.6996
Polarizability
18.545599
Polar Surface Area
50.19
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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