Molecule

ID:91800

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₅
Molecular Mass
196.11706
Exact Mass
196.01202124
Charge
0
InChI
InChI=1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)3-7(5)9(13)14/h1-4H
InChIKey
ZILXIZUBLXVYPI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
O=Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.025425
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.5657165
LogD (pH = 7.4)
1.5657165
Log P
1.5657165
Molar Refractivity
45.283
Polarizability
16.205315
Polar Surface Area
103.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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