Molecule

ID:11023

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂S
Molecular Mass
169.20098
Exact Mass
169.01974947
Charge
0
InChI
InChI=1S/C7H7NO2S/c9-7(10)5-11-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)
InChIKey
IGJFLPNTKLFHMW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ccccn1
Isomeric Smiles
C(=O)(CSc1ncccc1)O
Calculated Properties
JChem
Acid pKa
2.6109335
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.86729604
LogD (pH = 7.4)
-2.2322366
Log P
0.32715476
Molar Refractivity
43.2057
Polarizability
16.712746
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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