Molecule

ID:108541

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₄CaO₄
Molecular Mass
382.42216
Exact Mass
382.05179991
Charge
0
InChI
InChI=1S/2C11H8O2.Ca/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2
InChIKey
LKVLGPGMWVYUQI-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)c1ccc2c(c1)cccc2.[O-]C(=O)c1ccc2c(c1)cccc2.[Ca+2]
Isomeric Smiles
[Ca+2].[O-]C(=O)c1ccc2ccccc2c1.[O-]C(=O)c1ccc2ccccc2c1
Calculated Properties
JChem
Acid pKa
3.9893572
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1006031
LogD (pH = 7.4)
-0.5448371
Log P
2.6203055
Molar Refractivity
60.6015
Polarizability
20.10069
Polar Surface Area
40.13
Rotatable Bonds
2
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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