Molecule

ID:81049

General Information
Structure
Molecular Formula
C₁₁H₈N₂O₃S
Molecular Mass
248.25782
Exact Mass
248.02556313
Charge
0
InChI
InChI=1S/C11H8N2O3S/c14-12(9-4-2-1-3-5-9)8-10-6-7-11(17-10)13(15)16/h1-8H
InChIKey
VVYSQCRELNPVFC-UHFFFAOYSA-N
Canonic Smiles
[O-]/[N+](=C\c1ccc(s1)[N+](=O)[O-])/c1ccccc1
Isomeric Smiles
[N+](=O)(c1ccc(s1)/C=[N+](/c1ccccc1)\[O-])[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2821379
LogD (pH = 7.4)
3.282146
Log P
3.2821462
Molar Refractivity
74.6057
Polarizability
23.637718
Polar Surface Area
74.57
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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