Molecule

ID:46286

General Information
Structure
Molecular Formula
C₁₁H₁₄Cl₂N₂O₃
Molecular Mass
293.14646
Exact Mass
292.03814768
Charge
0
InChI
InChI=1S/C11H13ClN2O3.ClH/c12-9-1-2-11(10(5-9)14(15)16)17-7-8-3-4-13-6-8;/h1-2,5,8,13H,3-4,6-7H2;1H
InChIKey
CDNLXWQOZBUPHY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)[N+](=O)[O-])OCC1CNCC1.Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1OCC1CNCC1)Cl)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1786227
LogD (pH = 7.4)
-1.0200126
Log P
2.0609505
Molar Refractivity
64.9253
Polarizability
24.807268
Polar Surface Area
67.08
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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