Molecule

ID:70098

General Information

Structure

MolImage

Molecular Formula

C₈H₁₁NO

Molecular Mass

137.17904

Exact Mass

137.08406398

Charge

0

InChI

InChI=1S/C8H11NO/c1-6-3-7(9)5-8(4-6)10-2/h3-5H,9H2,1-2H3

InChIKey

SIYIMMXOEYEZHK-UHFFFAOYSA-N

Canonic Smiles

COc1cc(C)cc(c1)N

Isomeric Smiles

Nc1cc(cc(c1)C)OC

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.4757783

LogD (pH = 7.4)

1.4997555

Log P

1.50007

Molar Refractivity

42.2628

Polarizability

15.752004

Polar Surface Area

35.25

Rotatable Bonds

1

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