Molecule

ID:112161

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀O₁₂Zr
Molecular Mass
447.504
Exact Mass
446.00018008
Charge
0
InChI
InChI=1S/4C3H5O3.Zr/c4*1-2(4)3(5)6;/h4*2H,1H3,(H,5,6);/q4*-1;+4
InChIKey
JVIFSUQNYWNEHY-UHFFFAOYSA-N
Canonic Smiles
[O-]C(C(=O)O)C.[O-]C(C(=O)O)C.[O-]C(C(=O)O)C.[O-]C(C(=O)O)C.[Zr+4]
Isomeric Smiles
[Zr+4].CC([O-])C(=O)O.CC([O-])C(=O)O.CC([O-])C(=O)O.CC([O-])C(=O)O
Calculated Properties
JChem
Acid pKa
3.7849424
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1885695
LogD (pH = 7.4)
-3.7410624
Log P
-0.4718295
Molar Refractivity
29.3901
Polarizability
7.269325
Polar Surface Area
60.36
Rotatable Bonds
4
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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