Molecule

ID:46705

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)12-5-3-6-13(10-12)18-9-7-11-4-1-2-8-14-11;/h3,5-6,10-11,14H,1-2,4,7-9H2;1H
InChIKey
HRZHJMRMBAJGJT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)OCCC1CCCCN1.Cl
Isomeric Smiles
[N+](=O)(c1cc(OCCC2NCCCC2)ccc1)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8642865
LogD (pH = 7.4)
-0.2713839
Log P
2.3612483
Molar Refractivity
69.2479
Polarizability
26.558554
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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