Molecule

ID:83120

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₂S
Molecular Mass
182.19974
Exact Mass
182.01499844
Charge
0
InChI
InChI=1S/C7H6N2O2S/c1-4-5(6(10)11)9-2-3-12-7(9)8-4/h2-3H,1H3,(H,10,11)
InChIKey
VSQMBZXCDDTZAF-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2n(c1C(=O)O)ccs2
Isomeric Smiles
n12c(nc(c1C(=O)O)C)scc2
Calculated Properties
JChem
Acid pKa
3.4940298
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7087196
LogD (pH = 7.4)
-2.929663
Log P
0.12140607
Molar Refractivity
55.2376
Polarizability
16.212942
Polar Surface Area
54.6
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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