Molecule

ID:84550

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₆
Molecular Mass
254.1962
Exact Mass
254.05388605
Charge
0
InChI
InChI=1S/C10H10N2O6/c1-17-9(13)7(10(14)18-2)8-6(12(15)16)4-3-5-11-8/h3-5,7H,1-2H3
InChIKey
ZGJBYLKQNZJCFD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ncccc1[N+](=O)[O-])C(=O)OC
Isomeric Smiles
[N+](=O)(c1cccnc1C(C(=O)OC)C(=O)OC)[O-]
Calculated Properties
JChem
Acid pKa
-4.242174
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-2.2310572
LogD (pH = 7.4)
-1.9916732
Log P
0.7456232
Molar Refractivity
57.9913
Polarizability
22.273973
Polar Surface Area
111.31
Rotatable Bonds
6
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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