Molecule

ID:89366

General Information
Structure
Molecular Formula
C₃₀H₃₀CaO₈
Molecular Mass
558.6324
Exact Mass
558.1566589
Charge
0
InChI
InChI=1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2
InChIKey
LZPBLUATTGKZBH-UHFFFAOYSA-L
Canonic Smiles
O=C(C(c1cccc(c1)Oc1ccccc1)C)O[Ca]OC(=O)C(c1cccc(c1)Oc1ccccc1)C.O.O
Isomeric Smiles
O(c1cc(ccc1)C(C(=O)O[Ca]OC(=O)C(c1cccc(c1)Oc1ccccc1)C)C)c1ccccc1.O.O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.0602
LogD (pH = 7.4)
7.0602
Log P
7.0602
Molar Refractivity
134.5066
Polarizability
55.7456
Polar Surface Area
71.06
Rotatable Bonds
12
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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