Molecule

ID:46706

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅ClN₂O₃
Molecular Mass
258.7014
Exact Mass
258.07712003
Charge
0
InChI
InChI=1S/C11H14N2O3.ClH/c14-13(15)10-2-1-3-11(6-10)16-8-9-4-5-12-7-9;/h1-3,6,9,12H,4-5,7-8H2;1H
InChIKey
NBAGCWZNRKCWKN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)OCC1CNCC1.Cl
Isomeric Smiles
[N+](=O)(c1cc(OCC2CNCC2)ccc1)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7826674
LogD (pH = 7.4)
-1.6240574
Log P
1.4569057
Molar Refractivity
60.1205
Polarizability
22.887106
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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