Molecule

ID:47299

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)11-1-3-12(4-2-11)17-9-10-5-7-13-8-6-10;/h1-4,10,13H,5-9H2;1H
InChIKey
DNIMXEZKBHFYDH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)OCC1CCNCC1.Cl
Isomeric Smiles
[N+](=O)(c1ccc(OCC2CCNCC2)cc1)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3715032
LogD (pH = 7.4)
-0.9107324
Log P
1.8599176
Molar Refractivity
64.8203
Polarizability
24.72139
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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