Molecule

ID:67063

General Information

Structure

MolImage

Molecular Formula

C₁₀H₉NO

Molecular Mass

159.18456

Exact Mass

159.06841391

Charge

0

InChI

InChI=1S/C10H9NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-6,12H,7H2

InChIKey

CMGQQHGOFWZGJH-UHFFFAOYSA-N

Canonic Smiles

OCc1ncc2c(c1)cccc2

Isomeric Smiles

C(O)c1ncc2c(c1)cccc2

Calculated Properties

JChem

Acid pKa

14.1946335

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.9772333

LogD (pH = 7.4)

1.0580298

Log P

1.0591723

Molar Refractivity

46.645

Polarizability

19.447174

Polar Surface Area

33.12

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