Molecule

ID:110629

General Information

Structure

MolImage

Molecular Formula

C₂₄H₄₆CaO₄

Molecular Mass

438.69764

Exact Mass

438.30220093

Charge

0

InChI

InChI=1S/2C12H24O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2*2-11H2,1H3,(H,13,14);/q;;+2/p-2

InChIKey

HIAAVKYLDRCDFQ-UHFFFAOYSA-L

Canonic Smiles

CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].[Ca+2]

Isomeric Smiles

[Ca+2].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-]

Calculated Properties

JChem

Acid pKa

4.9520197

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

3.8225026

LogD (pH = 7.4)

2.0633676

Log P

4.478308

Molar Refractivity

69.5167

Polarizability

23.230707

Polar Surface Area

40.13

Rotatable Bonds

20

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

References

Bioactivity