Molecule

ID:47313

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₃
Molecular Mass
272.72798
Exact Mass
272.09277009
Charge
0
InChI
InChI=1S/C12H16N2O3.ClH/c15-14(16)11-5-1-2-6-12(11)17-9-10-4-3-7-13-8-10;/h1-2,5-6,10,13H,3-4,7-9H2;1H
InChIKey
BWBUPIHXVVIXKD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1OCC1CCCNC1.Cl
Isomeric Smiles
[N+](=O)(c1c(OCC2CNCCC2)cccc1)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3204128
LogD (pH = 7.4)
-0.66282517
Log P
1.9014744
Molar Refractivity
64.7215
Polarizability
24.724873
Polar Surface Area
67.08
Rotatable Bonds
4
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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