Molecule

ID:88022

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NO₃
Molecular Mass
253.25274
Exact Mass
253.07389322
Charge
0
InChI
InChI=1S/C15H11NO3/c17-15(13-7-2-1-3-8-13)11-10-12-6-4-5-9-14(12)16(18)19/h1-11H
InChIKey
KTXHLWZQKQDFRF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-]
Isomeric Smiles
O=C(c1ccccc1)/C=C/c1c(cccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.417627
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8303094
LogD (pH = 7.4)
3.8303094
Log P
3.8303094
Molar Refractivity
73.1975
Polarizability
27.185612
Polar Surface Area
60.21
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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