Molecule

ID:65914

General Information

Structure

MolImage

Molecular Formula

C₉H₁₇NO₂

Molecular Mass

171.23678

Exact Mass

171.12592879

Charge

0

InChI

InChI=1S/C9H17NO2/c1-4-5-6-9(7(2)11)10-8(3)12/h9H,4-6H2,1-3H3,(H,10,12)

InChIKey

CCAFDOQZXNRZPT-UHFFFAOYSA-N

Canonic Smiles

CCCCC(C(=O)C)NC(=O)C

Isomeric Smiles

CCCCC(C(=O)C)NC(=O)C

Calculated Properties

JChem

Acid pKa

13.642916

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.9814203

LogD (pH = 7.4)

0.98142034

Log P

0.9814205

Molar Refractivity

47.2182

Polarizability

18.594774

Polar Surface Area

46.17

Rotatable Bonds

5

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity