Molecule

ID:92771

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₄
Molecular Mass
224.21328
Exact Mass
224.07970687
Charge
0
InChI
InChI=1S/C10H12N2O4/c1-3-16-10-6-8(12(14)15)4-5-9(10)11-7(2)13/h4-6H,3H2,1-2H3,(H,11,13)
InChIKey
XZWVZJDHIDYKPB-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1NC(=O)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)NC(=O)C)OCC)[O-]
Calculated Properties
JChem
Acid pKa
11.891339
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3500769
LogD (pH = 7.4)
1.3500638
Log P
1.350077
Molar Refractivity
58.4533
Polarizability
21.510653
Polar Surface Area
81.47
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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