Molecule

ID:46131

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀Cl₃NO
Molecular Mass
360.7058
Exact Mass
359.06104731
Charge
0
InChI
InChI=1S/C17H19Cl2NO.ClH/c18-15-11-16(19)17(14-4-2-1-3-13(14)15)21-10-7-12-5-8-20-9-6-12;/h1-4,11-12,20H,5-10H2;1H
InChIKey
XUWRTMNJZVIPEW-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c2c(c1OCCC1CCNCC1)cccc2.Cl
Isomeric Smiles
c12c(c(cc(c1cccc2)Cl)Cl)OCCC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2525288
LogD (pH = 7.4)
1.7089188
Log P
4.4841146
Molar Refractivity
88.2334
Polarizability
35.955963
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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