Molecule

ID:46956

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉Cl₂NO
Molecular Mass
324.24486
Exact Mass
323.08436959
Charge
0
InChI
InChI=1S/C17H18ClNO.ClH/c18-16-11-14(13-5-2-1-3-6-13)8-9-17(16)20-15-7-4-10-19-12-15;/h1-3,5-6,8-9,11,15,19H,4,7,10,12H2;1H
InChIKey
KQVUJAMNJCBQAD-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1OC1CCCNC1)c1ccccc1.Cl
Isomeric Smiles
c1(c(cc(cc1)c1ccccc1)Cl)OC1CNCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0074354
LogD (pH = 7.4)
2.162409
Log P
4.168006
Molar Refractivity
82.3978
Polarizability
33.87822
Polar Surface Area
21.26
Rotatable Bonds
3
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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