Molecule

ID:84848

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NO₃
Molecular Mass
253.25274
Exact Mass
253.07389322
Charge
0
InChI
InChI=1S/C15H11NO3/c17-15(10-9-12-5-2-1-3-6-12)13-7-4-8-14(11-13)16(18)19/h1-11H
InChIKey
MJXRQBATDWPDNF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)[N+](=O)[O-])/C=C/c1ccccc1
Isomeric Smiles
[N+](=O)(c1cc(ccc1)C(=O)/C=C/c1ccccc1)[O-]
Calculated Properties
JChem
Acid pKa
16.51544
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8303094
LogD (pH = 7.4)
3.8303094
Log P
3.8303094
Molar Refractivity
74.2017
Polarizability
27.182856
Polar Surface Area
62.89
Rotatable Bonds
4
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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