Molecule

ID:130719

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆CaO₄
Molecular Mass
300.36314
Exact Mass
300.06744997
Charge
0
InChI
InChI=1S/C15H14O3.Ca.H2O/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;/h2-11H,1H3,(H,16,17);;1H2
InChIKey
TUWXDZBTJRWTMJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cccc(c1)Oc1ccccc1)C.O.[Ca]
Isomeric Smiles
CC(c1cccc(c1)Oc1ccccc1)C(=O)O.O.[Ca]
Calculated Properties
JChem
Acid pKa
3.9589744
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.10536
LogD (pH = 7.4)
0.47214115
Log P
3.6542675
Molar Refractivity
68.1809
Polarizability
26.6848
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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