Molecule
ID:42245
General Information
Molecular Formula
C₁₁H₁₂N₂O₄
Molecular Mass
236.22398
Exact Mass
236.07970687
Charge
0
InChI
InChI=1S/C11H12N2O4/c14-11(12-5-7-17-8-6-12)9-3-1-2-4-10(9)13(15)16/h1-4H,5-8H2
InChIKey
ZZSKMNCIAKKVRB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1[N+](=O)[O-])N1CCOCC1
Isomeric Smiles
c1cccc(c1[N+](=O)[O-])C(=O)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9927219
LogD (pH = 7.4)
0.992722
Log P
0.992722
Molar Refractivity
61.329
Polarizability
22.450748
Polar Surface Area
75.36
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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