Molecule

ID:22139

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₅
Molecular Mass
266.24996
Exact Mass
266.09027156
Charge
0
InChI
InChI=1S/C12H14N2O5/c15-9-3-5-13(6-4-9)11-2-1-8(14(18)19)7-10(11)12(16)17/h1-2,7,9,15H,3-6H2,(H,16,17)
InChIKey
SQHMGRZMJCGGHA-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)N1CCC(CC1)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.09846
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.41832
LogD (pH = 7.4)
-2.1030052
Log P
0.99691635
Molar Refractivity
68.7918
Polarizability
24.894613
Polar Surface Area
106.59
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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