Molecule

ID:52949

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₄
Molecular Mass
238.23986
Exact Mass
238.09535694
Charge
0
InChI
InChI=1S/C11H14N2O4/c1-11(2,3)17-10(14)12-8-4-6-9(7-5-8)13(15)16/h4-7H,1-3H3,(H,12,14)
InChIKey
XZBFRRXPMQLVPL-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
c1cc(ccc1NC(=O)OC(C)(C)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.634248
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.824191
LogD (pH = 7.4)
2.8241887
Log P
2.824191
Molar Refractivity
63.6749
Polarizability
23.348602
Polar Surface Area
84.15
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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