Molecule

ID:82863

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₄
Molecular Mass
220.18152
Exact Mass
220.04840675
Charge
0
InChI
InChI=1S/C10H8N2O4/c1-16-10(13)8(6-11)7-4-2-3-5-9(7)12(14)15/h2-5,8H,1H3
InChIKey
NSMXJMPKVCIXCH-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccccc1[N+](=O)[O-])C(=O)OC
Isomeric Smiles
[N+](=O)(c1ccccc1C(C(=O)OC)C#N)[O-]
Calculated Properties
JChem
Acid pKa
15.977549
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.4895
LogD (pH = 7.4)
1.4895
Log P
1.4895
Molar Refractivity
54.7304
Polarizability
20.272367
Polar Surface Area
95.91
Rotatable Bonds
4
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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