Molecule

ID:58748

General Information

Structure

Molecular Formula

C₉H₁₃NO

Molecular Mass

151.20562

Exact Mass

151.09971404

Charge

0

InChI

InChI=1S/C9H13NO/c1-7-4-3-5-10-9(7)6-8(2)11/h3-5,8,11H,6H2,1-2H3

InChIKey

YXIMDTJVMWSKFG-UHFFFAOYSA-N

Canonic Smiles

CC(Cc1ncccc1C)O

Isomeric Smiles

c1cnc(c(c1)C)CC(O)C

Calculated Properties

JChem

Acid pKa

15.404719

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.84461087

LogD (pH = 7.4)

1.2283179

Log P

1.2367047

Molar Refractivity

44.3542

Polarizability

17.258673

Polar Surface Area

33.12

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