Molecule

ID:46292

General Information
Structure
Molecular Formula
C₁₆H₂₀Cl₂N₂O
Molecular Mass
327.2488
Exact Mass
326.09526863
Charge
0
InChI
InChI=1S/C16H19ClN2O.ClH/c17-14-5-6-15(16-13(14)4-2-9-19-16)20-10-7-12-3-1-8-18-11-12;/h2,4-6,9,12,18H,1,3,7-8,10-11H2;1H
InChIKey
PVMGNCSSASSVRG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c2c1cccn2)OCCC1CCCNC1.Cl
Isomeric Smiles
c12c(nccc2)c(ccc1Cl)OCCC1CNCCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.10826927
LogD (pH = 7.4)
0.26792753
Log P
3.1262014
Molar Refractivity
80.8227
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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