Molecule

ID:87835

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-13(2,3)19-12(16)14-8-7-9-10(14)5-4-6-11(9)15(17)18/h4-8H,1-3H3
InChIKey
UKMLUDGMHPZXGN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc2c1ccn2C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2c(c(ccc2)[N+](=O)[O-])cc1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0050519
LogD (pH = 7.4)
3.0050519
Log P
3.0050519
Molar Refractivity
69.1687
Polarizability
27.361427
Polar Surface Area
77.05
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
No Data Available
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Molecule Details
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References
Bioactivity
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