Molecule

ID:110630

General Information
Structure
MolImage
Molecular Formula
C₄H₂CaO₄
Molecular Mass
154.13428
Exact Mass
153.95789952
Charge
0
InChI
InChI=1S/C4H4O4.Ca/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2
InChIKey
HDRTWMBOUSPQON-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)/C=C/C(=O)[O-].[Ca+2]
Isomeric Smiles
[Ca+2].[O-]C(=O)/C=C/C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.5457325
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-3.1057482
LogD (pH = 7.4)
-6.3127127
Log P
-0.04091433
Molar Refractivity
46.2812
Polarizability
8.887442
Polar Surface Area
80.26
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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