Molecule

ID:108667

General Information
Structure
MolImage
Molecular Formula
C₁₈Cl₆La₂O₁₂
Molecular Mass
898.7144
Exact Mass
895.56479752
Charge
0
InChI
InChI=1S/3C6H2Cl2O4.2La/c3*7-1-3(9)5(11)2(8)6(12)4(1)10;;/h3*9,12H;;/q;;;2*+3/p-6
InChIKey
XFCYTTPBGABCBW-UHFFFAOYSA-H
Canonic Smiles
[O-]C1=C(Cl)C(=O)C(=C(C1=O)Cl)[O-].[O-]C1=C(Cl)C(=O)C(=C(C1=O)Cl)[O-].[O-]C1=C(Cl)C(=O)C(=C(C1=O)Cl)[O-].[La+3].[La+3]
Isomeric Smiles
[La+3].[La+3].[O-]C1=C(Cl)C(=O)C(=C(Cl)C1=O)[O-].[O-]C1=C(Cl)C(=O)C(=C(Cl)C1=O)[O-].[O-]C1=C(Cl)C(=O)C(=C(Cl)C1=O)[O-]
Calculated Properties
JChem
Acid pKa
5.21852
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.3007275
LogD (pH = 7.4)
-1.4047402
Log P
0.7647031
Molar Refractivity
65.6468
Polarizability
15.443259
Polar Surface Area
80.26
Rotatable Bonds
0
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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