Molecule

ID:117878

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃S
Molecular Mass
226.2523
Exact Mass
226.04121319
Charge
0
InChI
InChI=1S/C9H10N2O3S/c1-4(12)10-9-11-7-5(8(13)14)2-3-6(7)15-9/h5H,2-3H2,1H3,(H,13,14)(H,10,11,12)
InChIKey
OVIKNVWLRJDMGL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1sc2c(n1)C(CC2)C(=O)O
Isomeric Smiles
c12nc(sc2CCC1C(=O)O)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.7085538
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.48787788
LogD (pH = 7.4)
-1.9994743
Log P
1.3027188
Molar Refractivity
54.2899
Polarizability
20.32078
Polar Surface Area
79.29
Rotatable Bonds
2
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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