Molecule

ID:125718

General Information

Structure

MolImage

Molecular Formula

C₉H₁₃NO₂

Molecular Mass

167.20502

Exact Mass

167.09462866

Charge

0

InChI

InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3

InChIKey

KSRGADMGIRTXAF-UHFFFAOYSA-N

Canonic Smiles

CC(Cc1ccc(c(c1)O)O)N

Isomeric Smiles

Oc1ccc(cc1O)CC(N)C

Calculated Properties

JChem

Acid pKa

10.1716585

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

-1.8158394

LogD (pH = 7.4)

-1.1611546

Log P

0.3957082

Molar Refractivity

47.667

Polarizability

18.507736

Polar Surface Area

66.48

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity