Molecule

ID:107837

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₂S₂
Molecular Mass
212.24886
Exact Mass
211.97141938
Charge
0
InChI
InChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)
InChIKey
QPOZGXKWWKLJDK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)sc(=S)[nH]2
Isomeric Smiles
[O-][N+](=O)c1ccc2[nH]c(=S)sc2c1
Calculated Properties
JChem
Acid pKa
10.690711
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8193655
LogD (pH = 7.4)
2.8191571
Log P
2.8193681
Molar Refractivity
57.0189
Polarizability
20.949965
Polar Surface Area
55.17
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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