Molecule

ID:105212

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈ClNaO₆
Molecular Mass
446.89689
Exact Mass
446.14721058
Charge
0
InChI
InChI=1S/C22H29ClO6.Na/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);/q;+1/p-1
InChIKey
IFEJLMHZNQJGQU-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)CCC/C=C/CC1C(O)CC(C1/C=C/C(COc1cccc(c1)Cl)O)O.[Na+]
Isomeric Smiles
[Na+].OC(COc1cccc(Cl)c1)/C=C/C1C(O)CC(O)C1C/C=C/CCCC(=O)[O-]
Calculated Properties
JChem
Acid pKa
4.3552938
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.4731349
LogD (pH = 7.4)
-0.2759445
Log P
2.6461124
Molar Refractivity
123.5892
Polarizability
43.43382
Polar Surface Area
110.05
Rotatable Bonds
11
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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