Molecule

ID:126688

General Information
Structure
MolImage
Molecular Formula
C₃₆H₂₈Cu₂O₁₆
Molecular Mass
843.68992
Exact Mass
841.99692982
Charge
0
InChI
InChI=1S/4C9H8O4.2Cu/c4*1-6(10)13-8-5-3-2-4-7(8)9(11)12;;/h4*2-5H,1H3,(H,11,12);;/q;;;;2*+2/p-4
InChIKey
BXBJCCCIFADZBU-UHFFFAOYSA-J
Canonic Smiles
CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].[Cu+2].[Cu+2]
Isomeric Smiles
CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].[Cu+2].[Cu+2]
Calculated Properties
JChem
Acid pKa
3.4147992
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.83532584
LogD (pH = 7.4)
-2.1610374
Log P
1.2380897
Molar Refractivity
55.2837
Polarizability
17.057241
Polar Surface Area
66.43
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation