Molecule

ID:22526

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c16-13(17)11-9-10(5-6-12(11)15(18)19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKey
PWQLQASFACMTGY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1[N+](=O)[O-])N1CCCCCC1
Isomeric Smiles
C(=O)(c1c(ccc(c1)N1CCCCCC1)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
3.0637352
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.487925
LogD (pH = 7.4)
-0.5037304
Log P
2.9737916
Molar Refractivity
71.8105
Polarizability
26.043613
Polar Surface Area
86.36
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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