Molecule

ID:67629

General Information

Structure

MolImage

Molecular Formula

C₈H₉NO

Molecular Mass

135.16316

Exact Mass

135.06841391

Charge

0

InChI

InChI=1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3

InChIKey

NIGBUKPEJHINOG-UHFFFAOYSA-N

Canonic Smiles

Cc1nccc(c1)C(=O)C

Isomeric Smiles

c1(cc(ccn1)C(=O)C)C

Calculated Properties

JChem

Acid pKa

15.854964

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.4364852

LogD (pH = 7.4)

0.44448802

Log P

0.44459108

Molar Refractivity

38.8954

Polarizability

14.928243

Polar Surface Area

29.96

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

No Data Available

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Molecule Details

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References

Bioactivity