Molecule

ID:42944

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₅
Molecular Mass
278.26066
Exact Mass
278.09027156
Charge
0
InChI
InChI=1S/C13H14N2O5/c16-13(17)4-1-10-9-11(15(18)19)2-3-12(10)14-5-7-20-8-6-14/h1-4,9H,5-8H2,(H,16,17)/b4-1+
InChIKey
OEJGXBPLQVDBTF-DAFODLJHSA-N
Canonic Smiles
OC(=O)/C=C/c1cc(ccc1N1CCOCC1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCOCC2)cc1)/C=C/C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.535916
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.008493965
LogD (pH = 7.4)
-1.3987314
Log P
1.9656138
Molar Refractivity
73.8877
Polarizability
26.625547
Polar Surface Area
95.59
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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