Molecule

ID:80724

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₁NO

Molecular Mass

173.21114

Exact Mass

173.08406398

Charge

0

InChI

InChI=1S/C11H11NO/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-12/h1-8,13H,9H2

InChIKey

QQXDXYAGEXWXQU-UHFFFAOYSA-N

Canonic Smiles

OCc1cccc(c1)n1cccc1

Isomeric Smiles

n1(c2cccc(c2)CO)cccc1

Calculated Properties

JChem

Acid pKa

15.068734

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.7265

LogD (pH = 7.4)

1.7265

Log P

1.7265

Molar Refractivity

62.6263

Polarizability

20.800264

Polar Surface Area

25.16

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