Molecule

ID:21069

General Information

Structure

Molecular Formula

C₁₀H₁₂ClNO

Molecular Mass

197.66138

Exact Mass

197.06074169

Charge

0

InChI

InChI=1S/C10H12ClNO/c11-8-1-3-9(4-2-8)13-10-5-6-12-7-10/h1-4,10,12H,5-7H2

InChIKey

GTDFBKVKKRBGIF-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(cc1)OC1CNCC1

Isomeric Smiles

N1CCC(Oc2ccc(Cl)cc2)C1

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-1.226847

LogD (pH = 7.4)

-0.7365858

Log P

2.0034177

Molar Refractivity

52.617

Polarizability

21.02442

Polar Surface Area

21.26

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