Molecule

ID:43858

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄O₂S
Molecular Mass
222.22384
Exact Mass
222.02114645
Charge
0
InChI
InChI=1S/C8H6N4O2S/c9-8-10-7(11-15-8)5-2-1-3-6(4-5)12(13)14/h1-4H,(H2,9,10,11)
InChIKey
BCMGBDCJXLAHBJ-UHFFFAOYSA-N
Canonic Smiles
Nc1snc(n1)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(cc1)c1nsc(n1)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.286865
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.3987234
LogD (pH = 7.4)
2.3988433
Log P
2.3988447
Molar Refractivity
67.9892
Polarizability
20.598782
Polar Surface Area
97.62
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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