Molecule

ID:45815

General Information

Structure

Molecular Formula

C₇H₁₁NO₂

Molecular Mass

141.16774

Exact Mass

141.0789786

Charge

0

InChI

InChI=1S/C7H11NO2/c9-7(5-1-2-5)10-6-3-8-4-6/h5-6,8H,1-4H2

InChIKey

CKHDLZAFZXUCTN-UHFFFAOYSA-N

Canonic Smiles

O=C(C1CC1)OC1CNC1

Isomeric Smiles

C(=O)(C1CC1)OC1CNC1

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-2.486687

LogD (pH = 7.4)

-0.7805664

Log P

0.22618328

Molar Refractivity

35.2376

Polarizability

14.480451

Polar Surface Area

38.33

Rotatable Bonds

3

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