Molecule

ID:126327

General Information

Structure

MolImage

Molecular Formula

C₂H₆CaNO₄P

Molecular Mass

179.125101

Exact Mass

178.96603529

Charge

0

InChI

InChI=1S/C2H8NO4P.Ca/c3-1-2-7-8(4,5)6;/h1-3H2,(H2,4,5,6);/q;+2/p-2

InChIKey

SYLKQIHLJRQWAY-UHFFFAOYSA-L

Canonic Smiles

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

Isomeric Smiles

C(COP(=O)([O-])[O-])N.[Ca+2]

Calculated Properties

JChem

Acid pKa

1.5391794

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-2.484334

LogD (pH = 7.4)

-3.3307736

Log P

-2.4512987

Molar Refractivity

24.8406

Polarizability

10.878003

Polar Surface Area

98.44

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity