Molecule

ID:58256

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄O₂S
Molecular Mass
222.22384
Exact Mass
222.02114645
Charge
0
InChI
InChI=1S/C8H6N4O2S/c13-12(14)6-3-1-2-5(4-6)7-9-8(15)11-10-7/h1-4H,(H2,9,10,11,15)
InChIKey
HCOKKYWOAPKADT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)c1n[nH]c(=S)[nH]1
Isomeric Smiles
[nH]1c(n[nH]c1=S)c1cc([N+](=O)[O-])ccc1
Calculated Properties
JChem
Acid pKa
7.790758
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1221185
LogD (pH = 7.4)
1.9890565
Log P
2.1241698
Molar Refractivity
59.1517
Polarizability
21.604986
Polar Surface Area
82.24
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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