Molecule

ID:58752

General Information

Structure

Molecular Formula

C₁₀H₉NO

Molecular Mass

159.18456

Exact Mass

159.06841391

Charge

0

InChI

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

InChIKey

ZKPMQVSVRVORAH-UHFFFAOYSA-N

Canonic Smiles

OCc1cccc2c1cccn2

Isomeric Smiles

n1cccc2c1cccc2CO

Calculated Properties

JChem

Acid pKa

15.129518

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.3469076

LogD (pH = 7.4)

1.3633368

Log P

1.3635507

Molar Refractivity

46.7952

Polarizability

19.452528

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