Molecule

ID:115100

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃S
Molecular Mass
214.2416
Exact Mass
214.04121319
Charge
0
InChI
InChI=1S/C8H10N2O3S/c1-2-5-3-6(11)10-8(9-5)14-4-7(12)13/h3H,2,4H2,1H3,(H,12,13)(H,9,10,11)
InChIKey
FZZDPYMTZJBNNW-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(=O)[nH]c(n1)SCC(=O)O
Isomeric Smiles
[nH]1c(nc(cc1=O)CC)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.918288
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8320077
LogD (pH = 7.4)
-2.4480643
Log P
0.7560812
Molar Refractivity
53.8443
Polarizability
20.136293
Polar Surface Area
78.76
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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