Molecule

ID:105660

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁Cl₂N₂NaO₄
Molecular Mass
481.38831
Exact Mass
480.15585712
Charge
0
InChI
InChI=1S/C22H32Cl2N2O4.Na/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16;/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28);/q;+1/p-1
InChIKey
JCNPYMDDOUQTBK-UHFFFAOYSA-M
Canonic Smiles
CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)[O-])CCCCC.[Na+]
Isomeric Smiles
[Na+].CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1
Calculated Properties
JChem
Acid pKa
4.0858684
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.6993542
LogD (pH = 7.4)
2.0188227
Log P
5.126593
Molar Refractivity
130.4135
Polarizability
46.23719
Polar Surface Area
89.54
Rotatable Bonds
14
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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