Molecule

ID:36039

General Information

Structure

Molecular Formula

C₁₀H₁₁NO₂

Molecular Mass

177.19984

Exact Mass

177.0789786

Charge

0

InChI

InChI=1S/C10H11NO2/c1-13-9-2-3-10-7(5-9)4-8(6-12)11-10/h2-5,11-12H,6H2,1H3

InChIKey

RYLKQWQEKIQUMQ-UHFFFAOYSA-N

Canonic Smiles

COc1ccc2c(c1)cc([nH]2)CO

Isomeric Smiles

OCc1[nH]c2ccc(cc2c1)OC

Calculated Properties

JChem

Acid pKa

14.699555

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.0669879

LogD (pH = 7.4)

1.0669879

Log P

1.0669879

Molar Refractivity

50.3011

Polarizability

20.513405

Polar Surface Area

45.25

Rotatable Bonds

2

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