Molecule

ID:70747

General Information

Structure

Molecular Formula

C₇H₉NO

Molecular Mass

123.15246

Exact Mass

123.06841391

Charge

0

InChI

InChI=1S/C7H9NO/c1-6-3-4-7(9-2)8-5-6/h3-5H,1-2H3

InChIKey

NFQGQMBFMIIIOR-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cn1)C

Isomeric Smiles

c1(ccc(cn1)C)OC

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.7025746

LogD (pH = 7.4)

1.7057406

Log P

1.7057811

Molar Refractivity

35.719

Polarizability

13.712756

Polar Surface Area

22.12

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