Molecule

ID:47292

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₃
Molecular Mass
272.72798
Exact Mass
272.09277009
Charge
0
InChI
InChI=1S/C12H16N2O3.ClH/c1-9-4-5-12(11(7-9)14(15)16)17-10-3-2-6-13-8-10;/h4-5,7,10,13H,2-3,6,8H2,1H3;1H
InChIKey
RUPYWRBEBFLEDY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)[N+](=O)[O-])OC1CCCNC1.Cl
Isomeric Smiles
[N+](=O)(c1c(OC2CNCCC2)ccc(c1)C)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.78037846
LogD (pH = 7.4)
0.41670582
Log P
2.3701413
Molar Refractivity
64.8227
Polarizability
24.649204
Polar Surface Area
67.08
Rotatable Bonds
3
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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