Molecule

ID:46285

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈Cl₂N₂O₃
Molecular Mass
321.19962
Exact Mass
320.06944781
Charge
0
InChI
InChI=1S/C13H17ClN2O3.ClH/c14-10-4-5-13(12(9-10)16(17)18)19-8-6-11-3-1-2-7-15-11;/h4-5,9,11,15H,1-3,6-8H2;1H
InChIKey
OBNUXVYKFZMDFO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)[N+](=O)[O-])OCCC1CCCCN1.Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1OCCC1NCCCC1)Cl)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.26024175
LogD (pH = 7.4)
0.33266118
Log P
2.965293
Molar Refractivity
74.0527
Polarizability
28.465288
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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