Molecule

ID:18728

General Information

Structure

MolImage

Molecular Formula

C₉H₁₃NO

Molecular Mass

151.20562

Exact Mass

151.09971404

Charge

0

InChI

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

InChIKey

USTCFIRCUNVNNM-UHFFFAOYSA-N

Canonic Smiles

CCOc1ccc(cc1)CN

Isomeric Smiles

c1(ccc(cc1)CN)OCC

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-1.6901107

LogD (pH = 7.4)

-0.7538325

Log P

1.2981509

Molar Refractivity

45.7432

Polarizability

18.066578

Polar Surface Area

35.25

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