Molecule

ID:22033

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c16-13(17)10-5-6-11(12(9-10)15(18)19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKey
NLOLIKPXLGXANL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N1CCCCCC1)C(=O)O
Isomeric Smiles
c1c(c(cc(c1)C(=O)O)[N+](=O)[O-])N1CCCCCC1
Calculated Properties
JChem
Acid pKa
4.343789
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7897542
LogD (pH = 7.4)
0.042834695
Log P
2.9737916
Molar Refractivity
71.8105
Polarizability
26.04182
Polar Surface Area
86.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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