Molecule

ID:54660

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c1-19-13(16)10-5-6-11(15(17)18)12(9-10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKey
GTVOKHKXEHXEHT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)N1CCCCC1)[N+](=O)[O-]
Isomeric Smiles
c1([N+](=O)[O-])c(N2CCCCC2)cc(C(=O)OC)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.8751123
LogD (pH = 7.4)
2.8751168
Log P
2.875117
Molar Refractivity
71.9786
Polarizability
26.28479
Polar Surface Area
75.36
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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