Molecule

ID:56243

General Information

Structure

Molecular Formula

C₁₀H₉NO₂

Molecular Mass

175.18396

Exact Mass

175.06332853

Charge

0

InChI

InChI=1S/C10H9NO2/c12-6-7-3-4-9(13)10-8(7)2-1-5-11-10/h1-5,12-13H,6H2

InChIKey

ZBNACESDSSHENJ-UHFFFAOYSA-N

Canonic Smiles

OCc1ccc(c2c1cccn2)O

Isomeric Smiles

n1c2c(ccc(c2ccc1)CO)O

Calculated Properties

JChem

Acid pKa

8.810412

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

1.0245692

LogD (pH = 7.4)

1.0419823

Log P

1.0599854

Molar Refractivity

48.7761

Polarizability

20.014875

Polar Surface Area

53.35

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