Molecule

ID:46832

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈Cl₂N₂O₃
Molecular Mass
321.19962
Exact Mass
320.06944781
Charge
0
InChI
InChI=1S/C13H17ClN2O3.ClH/c14-12-8-11(16(17)18)3-4-13(12)19-7-5-10-2-1-6-15-9-10;/h3-4,8,10,15H,1-2,5-7,9H2;1H
InChIKey
LHVMVRZGGNJARO-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1OCCC1CCCNC1)[N+](=O)[O-].Cl
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)OCCC1CNCCC1)Cl)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.32579115
LogD (pH = 7.4)
0.050258942
Log P
2.908531
Molar Refractivity
74.2261
Polarizability
28.487726
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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