Molecule

ID:121619

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃S
Molecular Mass
236.24712
Exact Mass
236.02556313
Charge
0
InChI
InChI=1S/C10H8N2O3S/c13-8(14)5-16-10-11-7-4-2-1-3-6(7)9(15)12-10/h1-4H,5H2,(H,13,14)(H,11,12,15)
InChIKey
MVJSWCZVASBMCH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2ccccc2c(=O)[nH]1
Isomeric Smiles
[nH]1c(=O)c2c(nc1SCC(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
3.3610663
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.81746817
LogD (pH = 7.4)
-2.1072793
Log P
1.1800269
Molar Refractivity
61.5414
Polarizability
22.34786
Polar Surface Area
78.76
Rotatable Bonds
3
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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