Molecule

ID:72758

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆ClNO₂
Molecular Mass
371.90034
Exact Mass
371.16520676
Charge
0
InChI
InChI=1S/C22H25NO2.ClH/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19;/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25);1H
InChIKey
SNGGBKYQZVAQKA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)CC/C=C(/c1ccccc1)\c1ccccc1.Cl
Isomeric Smiles
c1cccc(c1)/C(=C/CCN1CC(CCC1)C(=O)O)/c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
3.423893
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7419478
LogD (pH = 7.4)
1.7434552
Log P
1.744291
Molar Refractivity
111.4549
Polarizability
39.503056
Polar Surface Area
40.54
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
No Data Available
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Molecule Details
References
Bioactivity
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