Molecule

ID:14668

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₃S
Molecular Mass
238.263
Exact Mass
238.04121319
Charge
0
InChI
InChI=1S/C10H10N2O3S/c1-15-6-2-3-7-8(4-6)12-10(11-7)16-5-9(13)14/h2-4H,5H2,1H3,(H,11,12)(H,13,14)
InChIKey
MDTNWUVHKLFAHT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc([nH]2)SCC(=O)O
Isomeric Smiles
c12c([nH]c(n1)SCC(=O)O)ccc(c2)OC
Calculated Properties
JChem
Acid pKa
3.3854961
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.34429058
LogD (pH = 7.4)
-1.7502733
Log P
0.36075342
Molar Refractivity
59.8961
Polarizability
24.431398
Polar Surface Area
75.21
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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