Molecule

ID:41946

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₄
Molecular Mass
250.25056
Exact Mass
250.09535694
Charge
0
InChI
InChI=1S/C12H14N2O4/c1-9(15)10-2-3-11(12(8-10)14(16)17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3
InChIKey
XVHYVLUSJNHBKN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N1CCOCC1)C(=O)C
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])N1CCOCC1)C(=O)C
Calculated Properties
JChem
Acid pKa
16.197657
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.360421
LogD (pH = 7.4)
1.360421
Log P
1.360421
Molar Refractivity
67.2886
Polarizability
24.462805
Polar Surface Area
75.36
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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