Molecule

ID:19355

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₄S
Molecular Mass
232.25688
Exact Mass
232.05177787
Charge
0
InChI
InChI=1S/C8H12N2O4S/c1-5-7(3-4-8(11)12)6(2)10-15(13,14)9-5/h9H,3-4H2,1-2H3,(H,11,12)
InChIKey
HPWIJDMLPLRDLN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC1=C(C)NS(=O)(=O)N=C1C
Isomeric Smiles
S1(=O)(=O)N=C(C(=C(N1)C)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.804494
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.5491405
LogD (pH = 7.4)
-4.111642
Log P
-0.85128266
Molar Refractivity
54.2979
Polarizability
21.21279
Polar Surface Area
95.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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