Molecule

ID:117030

General Information

Structure

MolImage

Molecular Formula

C₆H₉NO₂

Molecular Mass

127.14116

Exact Mass

127.06332853

Charge

0

InChI

InChI=1S/C6H9NO2/c1-5-4-6(2-3-8)9-7-5/h4,8H,2-3H2,1H3

InChIKey

CSLLGOLBQFQBMJ-UHFFFAOYSA-N

Canonic Smiles

Cc1cc(on1)CCO

Isomeric Smiles

n1oc(cc1C)CCO

Calculated Properties

JChem

Acid pKa

15.442158

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.31827036

LogD (pH = 7.4)

-0.31822807

Log P

-0.31822753

Molar Refractivity

33.6503

Polarizability

12.3472595

Polar Surface Area

46.26

Rotatable Bonds

2

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