Molecule

ID:108976

General Information

Structure

MolImage

Molecular Formula

C₂₀H₃₄NiO₄

Molecular Mass

397.17496

Exact Mass

396.18105247

Charge

0

InChI

InChI=1S/2C10H18O2.Ni/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*9H,1-8H2,(H,11,12);/q;;+2/p-2

InChIKey

LSLSVVJPMABPLC-UHFFFAOYSA-L

Canonic Smiles

[O-]C(=O)CCCC1CCCCC1.[O-]C(=O)CCCC1CCCCC1.[Ni+2]

Isomeric Smiles

[Ni+2].[O-]C(=O)CCCC1CCCCC1.[O-]C(=O)CCCC1CCCCC1

Calculated Properties

JChem

Acid pKa

5.0541363

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.3894231

LogD (pH = 7.4)

0.6476406

Log P

2.9678953

Molar Refractivity

58.4601

Polarizability

18.819902

Polar Surface Area

40.13

Rotatable Bonds

8

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