Molecule

ID:46133

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(14-7-2-1-6-13(14)15)21-10-8-12-5-3-4-9-20-12;/h1-2,6-7,11-12,20H,3-5,8-10H2;1H
InChIKey
SMTCEOXTYAYYGG-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c2c(c1OCCC1CCCCN1)cccc2.Cl
Isomeric Smiles
c12c(c(cc(c1cccc2)Cl)Cl)OCCC1NCCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3932955
LogD (pH = 7.4)
1.9861984
Log P
4.61883
Molar Refractivity
87.983
Polarizability
35.955967
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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