Molecule

ID:82229

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₅
Molecular Mass
212.15952
Exact Mass
212.04332137
Charge
0
InChI
InChI=1S/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3
InChIKey
YSOKMOXAGMIZFZ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(ccc1OCC)[N+](=O)[O-])[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
2.05
LogD (pH = 5.5)
2.05
Log P
2.05
Rotatable Bonds
4
H Donor
0
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
-5.03
Polar Surface Area
95.51
Polarizability
18.69
Molar Refractivity
49.91
LOG S
-3.24
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
References
Bioactivity
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