Molecule

ID:46702

General Information
Structure
Molecular Formula
C₁₂H₁₇ClN₂O₃
Molecular Mass
272.72798
Exact Mass
272.09277009
Charge
0
InChI
InChI=1S/C12H16N2O3.ClH/c1-9-2-3-12(11(6-9)14(15)16)17-8-10-4-5-13-7-10;/h2-3,6,10,13H,4-5,7-8H2,1H3;1H
InChIKey
LAEVPHRSEXCDLX-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)[N+](=O)[O-])OCC1CNCC1.Cl
Isomeric Smiles
[N+](=O)(c1c(OCC2CNCC2)ccc(c1)C)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.269246
LogD (pH = 7.4)
-1.1106359
Log P
1.9703271
Molar Refractivity
65.1617
Polarizability
24.649403
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
No Data Available
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Molecule Details
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References
Bioactivity
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