Molecule

ID:78987

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₂S
Molecular Mass
183.22756
Exact Mass
183.03539953
Charge
0
InChI
InChI=1S/C8H9NO2S/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11)
InChIKey
LYHPPDODTUEXAN-UHFFFAOYSA-N
Canonic Smiles
CCSc1ncccc1C(=O)O
Isomeric Smiles
n1c(c(ccc1)C(=O)O)SCC
Calculated Properties
JChem
Acid pKa
3.7048173
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.046467282
LogD (pH = 7.4)
-1.4339554
Log P
1.7330048
Molar Refractivity
49.0275
Polarizability
18.52372
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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