Molecule

ID:46704

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉ClN₂O₃
Molecular Mass
286.75456
Exact Mass
286.10842016
Charge
0
InChI
InChI=1S/C13H18N2O3.ClH/c16-15(17)12-4-1-5-13(9-12)18-8-6-11-3-2-7-14-10-11;/h1,4-5,9,11,14H,2-3,6-8,10H2;1H
InChIKey
GLGPRMIXHWQBJS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)OCCC1CCCNC1.Cl
Isomeric Smiles
[N+](=O)(c1cc(OCCC2CNCCC2)ccc1)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9298358
LogD (pH = 7.4)
-0.55378574
Log P
2.3044863
Molar Refractivity
69.4213
Polarizability
26.558556
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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