Molecule

ID:61731

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂Cl₂N₂O₃
Molecular Mass
409.30628
Exact Mass
408.10074793
Charge
0
InChI
InChI=1S/C20H22Cl2N2O3/c21-16-6-7-18(17(22)12-16)23-14-20(26)8-10-24(11-9-20)19(25)27-13-15-4-2-1-3-5-15/h1-7,12,23,26H,8-11,13-14H2
InChIKey
CYTQOAISVQMEMS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)NCC1(O)CCN(CC1)C(=O)OCc1ccccc1
Isomeric Smiles
C(=O)(N1CCC(CC1)(CNc1c(cc(cc1)Cl)Cl)O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.323229
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.48455
LogD (pH = 7.4)
3.485236
Log P
3.4852448
Molar Refractivity
108.0018
Polarizability
41.35125
Polar Surface Area
61.8
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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