Molecule

ID:90876

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂S
Molecular Mass
245.29694
Exact Mass
245.0510496
Charge
0
InChI
InChI=1S/C13H11NO2S/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)
InChIKey
OJNZDGDYAXCHPB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1SCc1ccccc1
Isomeric Smiles
n1c(c(ccc1)C(=O)O)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.6972392
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.412687
LogD (pH = 7.4)
-0.066892624
Log P
3.108718
Molar Refractivity
68.8915
Polarizability
26.25384
Polar Surface Area
50.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
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References
Bioactivity
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