Molecule

ID:28729

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂ClNO₂
Molecular Mass
319.82578
Exact Mass
319.13390663
Charge
0
InChI
InChI=1S/C18H22ClNO2/c1-3-14(2)22-16-10-8-15(9-11-16)20-12-13-21-18-7-5-4-6-17(18)19/h4-11,14,20H,3,12-13H2,1-2H3
InChIKey
DUYGAFZQXMWEIJ-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1ccc(cc1)NCCOc1ccccc1Cl)C
Isomeric Smiles
c1(c(OCCNc2ccc(OC(CC)C)cc2)cccc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.666285
LogD (pH = 7.4)
4.82981
Log P
4.832352
Molar Refractivity
91.7634
Polarizability
35.34525
Polar Surface Area
30.49
Rotatable Bonds
8
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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