Molecule

ID:8815

General Information
Structure
MolImage
Molecular Formula
C₈H₄N₂O₃S
Molecular Mass
208.19396
Exact Mass
207.994263
Charge
0
InChI
InChI=1S/C8H4N2O3S/c11-8(9-5-14)6-1-3-7(4-2-6)10(12)13/h1-4H
InChIKey
UNYZFXQNOYBLFS-UHFFFAOYSA-N
Canonic Smiles
S=C=NC(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)C(=O)N=C=S)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1766376
LogD (pH = 7.4)
2.1766376
Log P
2.1766376
Molar Refractivity
53.7935
Polarizability
19.8393
Polar Surface Area
75.25
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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