Molecule

ID:105298

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₂Cl₄N₄O₂
Molecular Mass
608.47068
Exact Mass
606.20618732
Charge
0
InChI
InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H
InChIKey
DXUUXWKFVDVHIK-UHFFFAOYSA-N
Canonic Smiles
CC[N+](Cc1ccccc1Cl)(CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC)CC.[Cl-].[Cl-]
Isomeric Smiles
[Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1c(Cl)cccc1)Cc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
10.783874
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.6330795
LogD (pH = 7.4)
-3.6085548
Log P
-3.6334014
Molar Refractivity
173.571
Polarizability
58.460724
Polar Surface Area
58.2
Rotatable Bonds
15
Lipinski's Rule of Five
false
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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