Molecule

ID:3727

General Information

Structure

MolImage

Molecular Formula

C₈H₁₇NO

Molecular Mass

143.22668

Exact Mass

143.13101417

Charge

0

InChI

InChI=1S/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)

InChIKey

YAUHDTOEJHVKJO-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCNC=O

Isomeric Smiles

CCCCCCCNC=O

Calculated Properties

JChem

Acid pKa

16.879316

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.8022934

LogD (pH = 7.4)

1.802294

Log P

1.802294

Molar Refractivity

42.5487

Polarizability

16.67138

Polar Surface Area

29.1

Rotatable Bonds

6

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.26

LOG S

-1.92

Solubility (Water)

1.73e+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