Molecule

ID:12546

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄O₂S
Molecular Mass
222.22384
Exact Mass
222.02114645
Charge
0
InChI
InChI=1S/C8H6N4O2S/c9-8-11-10-7(15-8)5-1-3-6(4-2-5)12(13)14/h1-4H,(H2,9,11)
InChIKey
XAPNDVNSXWXPJS-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
n1nc(sc1c1ccc(cc1)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
14.795427
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5683645
LogD (pH = 7.4)
1.5683703
Log P
1.5683703
Molar Refractivity
67.9892
Polarizability
20.602625
Polar Surface Area
97.62
Rotatable Bonds
2
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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