Molecule

ID:110121

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄CaO₆
Molecular Mass
342.35676
Exact Mass
342.04162915
Charge
0
InChI
InChI=1S/2C8H8O3.Ca/c2*9-7(8(10)11)6-4-2-1-3-5-6;/h2*1-5,7,9H,(H,10,11);/q;;+2/p-2
InChIKey
GCXSYHGQGJCRRW-UHFFFAOYSA-L
Canonic Smiles
OC(c1ccccc1)C(=O)[O-].OC(c1ccccc1)C(=O)[O-].[Ca+2]
Isomeric Smiles
[Ca+2].OC(C(=O)[O-])c1ccccc1.OC(C(=O)[O-])c1ccccc1
Calculated Properties
JChem
Acid pKa
3.7512336
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.85347056
LogD (pH = 7.4)
-2.3882656
Log P
0.89583564
Molar Refractivity
49.5409
Polarizability
15.049301
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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