Molecule

ID:47294

General Information
Structure
Molecular Formula
C₁₃H₁₉ClN₂O₃
Molecular Mass
286.75456
Exact Mass
286.10842016
Charge
0
InChI
InChI=1S/C13H18N2O3.ClH/c1-10-4-5-13(12(7-10)15(16)17)18-9-11-3-2-6-14-8-11;/h4-5,7,11,14H,2-3,6,8-9H2,1H3;1H
InChIKey
MYTFEBLDDZODSK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)[N+](=O)[O-])OCC1CCCNC1.Cl
Isomeric Smiles
[N+](=O)(c1c(OCC2CNCCC2)ccc(c1)C)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8069914
LogD (pH = 7.4)
-0.14940375
Log P
2.4148958
Molar Refractivity
69.7627
Polarizability
26.485468
Polar Surface Area
67.08
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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