Molecule

ID:46293

General Information
Structure
Molecular Formula
C₁₆H₂₀Cl₂N₂O
Molecular Mass
327.2488
Exact Mass
326.09526863
Charge
0
InChI
InChI=1S/C16H19ClN2O.ClH/c17-14-6-7-15(16-13(14)5-3-10-19-16)20-11-8-12-4-1-2-9-18-12;/h3,5-7,10,12,18H,1-2,4,8-9,11H2;1H
InChIKey
LRROCURCKHIVRE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c2c1cccn2)OCCC1CCCCN1.Cl
Isomeric Smiles
c12c(nccc2)c(ccc1Cl)OCCC1NCCCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.04271986
LogD (pH = 7.4)
0.5503298
Log P
3.1829634
Molar Refractivity
80.6493
Polarizability
33.19194
Polar Surface Area
34.15
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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