Molecule

ID:52170

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄O₂S
Molecular Mass
212.22902
Exact Mass
212.03679652
Charge
0
InChI
InChI=1S/C7H8N4O2S/c8-10-7(14)9-5-2-1-3-6(4-5)11(12)13/h1-4H,8H2,(H2,9,10,14)
InChIKey
XGLWDVPGYUSGCU-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
NNC(=S)Nc1cc(ccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.2478285
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.4043877
LogD (pH = 7.4)
1.4048934
Log P
1.4107888
Molar Refractivity
59.3974
Polarizability
21.182816
Polar Surface Area
95.9
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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