Molecule

ID:76586

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₃
Molecular Mass
282.29396
Exact Mass
282.10044232
Charge
0
InChI
InChI=1S/C16H14N2O3/c19-11-12-5-6-15(16(9-12)18(20)21)17-8-7-13-3-1-2-4-14(13)10-17/h1-6,9,11H,7-8,10H2
InChIKey
HRACKMBOZDYLSF-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])N1CCc2c(C1)cccc2
Isomeric Smiles
[N+](=O)(c1cc(ccc1N1Cc2c(cccc2)CC1)C=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.4981377
LogD (pH = 7.4)
3.4981377
Log P
3.498138
Molar Refractivity
82.3175
Polarizability
29.533813
Polar Surface Area
66.13
Rotatable Bonds
3
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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