Molecule

ID:29413

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁Cl₂NO₂
Molecular Mass
354.27084
Exact Mass
353.09493428
Charge
0
InChI
InChI=1S/C18H21Cl2NO2/c1-13(2)12-23-18-6-4-3-5-16(18)21-9-10-22-17-8-7-14(19)11-15(17)20/h3-8,11,13,21H,9-10,12H2,1-2H3
InChIKey
JGXZVCHTYMDQST-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccccc1NCCOc1ccc(cc1Cl)Cl)C
Isomeric Smiles
c1(cc(ccc1OCCNc1c(OCC(C)C)cccc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
19.219795
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.344761
LogD (pH = 7.4)
5.384267
Log P
5.3847947
Molar Refractivity
96.621
Polarizability
37.2185
Polar Surface Area
30.49
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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