Molecule

ID:46677

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆ClNO
Molecular Mass
331.87954
Exact Mass
331.17029214
Charge
0
InChI
InChI=1S/C20H25NO.ClH/c1-2-6-17(7-3-1)16-18-9-11-20(12-10-18)22-15-13-19-8-4-5-14-21-19;/h1-3,6-7,9-12,19,21H,4-5,8,13-16H2;1H
InChIKey
XFBPPGWAXQESSM-UHFFFAOYSA-N
Canonic Smiles
C1CCC(NC1)CCOc1ccc(cc1)Cc1ccccc1.Cl
Isomeric Smiles
N1C(CCOc2ccc(Cc3ccccc3)cc2)CCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2875234
LogD (pH = 7.4)
1.8804259
Log P
4.513058
Molar Refractivity
91.6604
Polarizability
36.115963
Polar Surface Area
21.26
Rotatable Bonds
6
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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