Molecule

ID:110805

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₃
Molecular Mass
227.21546
Exact Mass
227.05824315
Charge
0
InChI
InChI=1S/C13H9NO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H
InChIKey
ZYMCBJWUWHHVRX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1ccc(cc1)C(=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3725832
LogD (pH = 7.4)
3.3725832
Log P
3.3725832
Molar Refractivity
62.954
Polarizability
23.83219
Polar Surface Area
60.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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