Molecule

ID:46399

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆ClNO
Molecular Mass
331.87954
Exact Mass
331.17029214
Charge
0
InChI
InChI=1S/C20H25NO.ClH/c1-2-4-19(5-3-1)20-8-6-18(7-9-20)16-22-15-12-17-10-13-21-14-11-17;/h1-9,17,21H,10-16H2;1H
InChIKey
XTMROLLYAZQTEK-UHFFFAOYSA-N
Canonic Smiles
O(Cc1ccc(cc1)c1ccccc1)CCC1CCNCC1.Cl
Isomeric Smiles
c1(c2ccccc2)ccc(cc1)COCCC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.73563606
LogD (pH = 7.4)
1.1920259
Log P
3.9672217
Molar Refractivity
92.4137
Polarizability
37.631626
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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