Molecule

ID:40067

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₅
Molecular Mass
278.26066
Exact Mass
278.09027156
Charge
0
InChI
InChI=1S/C13H14N2O5/c16-12(9-1-3-11(4-2-9)15(19)20)14-7-5-10(6-8-14)13(17)18/h1-4,10H,5-8H2,(H,17,18)
InChIKey
VFTSLMZECVJNRT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.6385174
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.61420774
LogD (pH = 7.4)
-2.059855
Log P
1.2843331
Molar Refractivity
69.6322
Polarizability
25.999132
Polar Surface Area
100.75
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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