Molecule

ID:126347

General Information
Structure
MolImage
Molecular Formula
C₄H₄CaO₅
Molecular Mass
172.14956
Exact Mass
171.96846421
Charge
0
InChI
InChI=1S/C4H6O5.Ca/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+2/p-2
InChIKey
OLOZVPHKXALCRI-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)CC(C(=O)[O-])O.[Ca+2]
Isomeric Smiles
[Ca+2].[O-]C(=O)CC(O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.198357
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.9168313
LogD (pH = 7.4)
-6.814561
Log P
-1.1136414
Molar Refractivity
46.5494
Polarizability
9.883143
Polar Surface Area
100.49
Rotatable Bonds
3
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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