Molecule

ID:115726

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₃S
Molecular Mass
212.22572
Exact Mass
212.02556313
Charge
0
InChI
InChI=1S/C8H8N2O3S/c11-6(4-1-2-4)10-8-9-5(3-14-8)7(12)13/h3-4H,1-2H2,(H,12,13)(H,9,10,11)
InChIKey
WDXMURWIWZTWGO-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)Nc1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(NC(=O)C2CC2)sc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1607873
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.93681896
LogD (pH = 7.4)
-2.0750453
Log P
1.3772284
Molar Refractivity
49.8861
Polarizability
18.507198
Polar Surface Area
79.29
Rotatable Bonds
3
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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