Molecule

ID:59361

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₄
Molecular Mass
210.1867
Exact Mass
210.06405681
Charge
0
InChI
InChI=1S/C9H10N2O4/c1-2-15-9(12)10-7-3-5-8(6-4-7)11(13)14/h3-6H,2H2,1H3,(H,10,12)
InChIKey
SBPHMRSYBPXBIP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)NC(=O)OCC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.65282
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1270394
LogD (pH = 7.4)
2.127037
Log P
2.1270394
Molar Refractivity
54.6179
Polarizability
19.700394
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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