Molecule

ID:20808

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c15-14(16)11-2-1-3-12(8-11)17-9-10-4-6-13-7-5-10/h1-3,8,10,13H,4-7,9H2
InChIKey
LLXBDOWFCKLGEX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)OCC1CCNCC1
Isomeric Smiles
[N+](=O)(c1cc(OCC2CCNCC2)ccc1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3715032
LogD (pH = 7.4)
-0.9107324
Log P
1.8599176
Molar Refractivity
64.8203
Polarizability
24.722107
Polar Surface Area
67.08
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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