Molecule

ID:5529

General Information

Structure

MolImage

Molecular Formula

C₉H₂₁NO₂

Molecular Mass

175.26854

Exact Mass

175.15722892

Charge

0

InChI

InChI=1S/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2

InChIKey

SJEVZMRZAJQYFZ-UHFFFAOYSA-N

Canonic Smiles

OCCCCCCCCNCO

Isomeric Smiles

N(CO)CCCCCCCCO

Calculated Properties

JChem

Acid pKa

14.596222

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

-2.279171

LogD (pH = 7.4)

-1.178149

Log P

0.8926155

Molar Refractivity

50.0015

Polarizability

20.070639

Polar Surface Area

52.49

Rotatable Bonds

9

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.96

LOG S

-1.46

Solubility (Water)

6.03e+00 g/l

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