Molecule

ID:130712

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂Cl₂N₂O₄
Molecular Mass
425.30568
Exact Mass
424.09566255
Charge
0
InChI
InChI=1S/C20H21ClN2O4.ClH/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18;/h1-6,11H,7-10,12-14H2;1H
InChIKey
MVOWQBJZZKOQNU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)OCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2.Cl
Isomeric Smiles
c1cc(ccc1OCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cl.Cl
Calculated Properties
JChem
Acid pKa
16.563078
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.974452
LogD (pH = 7.4)
2.7076662
Log P
2.7328382
Molar Refractivity
101.4558
Polarizability
39.84374
Polar Surface Area
51.24
Rotatable Bonds
5
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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