Molecule

ID:44450

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇Cl₃N₂O₃
Molecular Mass
461.80968
Exact Mass
460.10872577
Charge
0
InChI
InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H
InChIKey
PGLIUCLTXOYQMV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1.Cl.Cl
Isomeric Smiles
N1(CCN(CC1)CCOCC(=O)O)C(c1ccc(cc1)Cl)c1ccccc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
3.596631
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.86074764
LogD (pH = 7.4)
0.74475133
Log P
0.8598093
Molar Refractivity
106.8665
Polarizability
41.878716
Polar Surface Area
53.01
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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