Molecule

ID:102343

General Information
Structure
MolImage
Molecular Formula
C₄H₆CaO₅
Molecular Mass
174.16544
Exact Mass
173.98411427
Charge
0
InChI
InChI=1S/C4H6O4.Ca.H2O/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;1H2/q;+2;/p-2
InChIKey
QGRXCSKZKNYHEQ-UHFFFAOYSA-L
Canonic Smiles
O=C1CCC(=O)O[Ca]O1.O
Isomeric Smiles
O.O=C1CCC(=O)O[Ca]O1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.6536
LogD (pH = 7.4)
-0.6536
Log P
-0.6536
Molar Refractivity
21.6818
Polarizability
11.874946
Polar Surface Area
52.6
Rotatable Bonds
0
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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