Molecule

ID:53447

General Information

Structure

MolImage

Molecular Formula

C₇H₁₇NO

Molecular Mass

131.21598

Exact Mass

131.13101417

Charge

0

InChI

InChI=1S/C7H17NO/c1-8-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3

InChIKey

RURWAYHDLRPVAE-UHFFFAOYSA-N

Canonic Smiles

OCCCCCCNC

Isomeric Smiles

N(CCCCCCO)C

Calculated Properties

JChem

Acid pKa

16.843943

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-2.651757

LogD (pH = 7.4)

-2.306381

Log P

0.5834793

Molar Refractivity

39.6977

Polarizability

15.770842

Polar Surface Area

32.26

Rotatable Bonds

6

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