Molecule

ID:121940

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₄
Molecular Mass
244.20292
Exact Mass
244.04840675
Charge
0
InChI
InChI=1S/C12H8N2O4/c15-12(9-2-1-7-13-8-9)18-11-5-3-10(4-6-11)14(16)17/h1-8H
InChIKey
BRFXCDOSNZVQAQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(OC(=O)c2cnccc2)cc1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.354995
LogD (pH = 7.4)
2.3569677
Log P
2.356993
Molar Refractivity
63.0287
Polarizability
23.499586
Polar Surface Area
85.01
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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