Molecule

ID:63936

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₃NO

Molecular Mass

163.21632

Exact Mass

163.09971404

Charge

0

InChI

InChI=1S/C10H13NO/c11-6-10(7-12-8-10)9-4-2-1-3-5-9/h1-5H,6-8,11H2

InChIKey

TVBXQZRCYHWTSD-UHFFFAOYSA-N

Canonic Smiles

NCC1(COC1)c1ccccc1

Isomeric Smiles

c1(C2(CN)COC2)ccccc1

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-2.2377484

LogD (pH = 7.4)

-1.1692836

Log P

0.7308104

Molar Refractivity

48.1954

Polarizability

19.110733

Polar Surface Area

35.25

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

Bioactivity