Molecule

ID:46283

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈Cl₂N₂O₃
Molecular Mass
321.19962
Exact Mass
320.06944781
Charge
0
InChI
InChI=1S/C13H17ClN2O3.ClH/c14-11-1-2-13(12(9-11)16(17)18)19-8-5-10-3-6-15-7-4-10;/h1-2,9-10,15H,3-8H2;1H
InChIKey
GOEALDYOCIYPEO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)[N+](=O)[O-])OCCC1CCNCC1.Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1OCCC1CCNCC1)Cl)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.40100846
LogD (pH = 7.4)
0.05538151
Log P
2.8305774
Molar Refractivity
74.3031
Polarizability
28.46529
Polar Surface Area
67.08
Rotatable Bonds
5
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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