Molecule

ID:12936

General Information

Structure

Molecular Formula

C₉H₁₃NO

Molecular Mass

151.20562

Exact Mass

151.09971404

Charge

0

InChI

InChI=1S/C9H13NO/c1-8-4-2-3-5-9(8)10-6-7-11/h2-5,10-11H,6-7H2,1H3

InChIKey

DHZZPKMVVSTYLF-UHFFFAOYSA-N

Canonic Smiles

OCCNc1ccccc1C

Isomeric Smiles

c1ccc(c(c1)NCCO)C

Calculated Properties

JChem

Acid pKa

15.588399

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.2505927

LogD (pH = 7.4)

1.2691021

Log P

1.2693434

Molar Refractivity

47.5853

Polarizability

17.538183

Polar Surface Area

32.26

Rotatable Bonds

3

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