Molecule

ID:46037

General Information

Structure

Molecular Formula

C₁₀H₁₃NO

Molecular Mass

163.21632

Exact Mass

163.09971404

Charge

0

InChI

InChI=1S/C10H13NO/c1-8-3-2-4-9(5-8)12-10-6-11-7-10/h2-5,10-11H,6-7H2,1H3

InChIKey

JBYYBRKRSBFVSE-UHFFFAOYSA-N

Canonic Smiles

Cc1cccc(c1)OC1CNC1

Isomeric Smiles

N1CC(Oc2cc(ccc2)C)C1

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-1.0015597

LogD (pH = 7.4)

0.64633524

Log P

1.8528347

Molar Refractivity

47.988

Polarizability

19.100262

Polar Surface Area

21.26

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