Molecule

ID:47028

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁Cl₂NO
Molecular Mass
338.27144
Exact Mass
337.10001966
Charge
0
InChI
InChI=1S/C18H20ClNO.ClH/c19-16-8-9-18(21-13-14-5-4-10-20-12-14)17(11-16)15-6-2-1-3-7-15;/h1-3,6-9,11,14,20H,4-5,10,12-13H2;1H
InChIKey
AVONWPQVWGSPLI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)c1ccccc1)OCC1CCCNC1.Cl
Isomeric Smiles
c1(c(OCC2CNCCC2)ccc(c1)Cl)c1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.99087304
LogD (pH = 7.4)
1.6484604
Log P
4.2127604
Molar Refractivity
87.3378
Polarizability
35.702522
Polar Surface Area
21.26
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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