Molecule

ID:114862

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₂S
Molecular Mass
182.19974
Exact Mass
182.01499844
Charge
0
InChI
InChI=1S/C7H6N2O2S/c10-6(11)3-5-4-9-1-2-12-7(9)8-5/h1-2,4H,3H2,(H,10,11)
InChIKey
FQIBVYSYFWBQHP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cn2c(n1)scc2
Isomeric Smiles
c12nc(cn1ccs2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.2133498
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.71751606
LogD (pH = 7.4)
-2.319214
Log P
-0.056251235
Molar Refractivity
54.448
Polarizability
16.294106
Polar Surface Area
54.6
Rotatable Bonds
2
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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