Molecule

ID:42115

General Information

Structure

MolImage

Molecular Formula

C₉H₁₂N₂O₂

Molecular Mass

180.20378

Exact Mass

180.08987763

Charge

0

InChI

InChI=1S/C9H12N2O2/c1-13-8-4-2-7(3-5-8)6-11-9(10)12/h2-5H,6H2,1H3,(H3,10,11,12)

InChIKey

WEYDYKHFODVPIK-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1)CNC(=O)N

Isomeric Smiles

C(=O)(NCc1ccc(cc1)OC)N

Calculated Properties

JChem

Acid pKa

14.963386

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

0.42664406

LogD (pH = 7.4)

0.42664406

Log P

0.42664406

Molar Refractivity

49.1151

Polarizability

18.878729

Polar Surface Area

64.35

Rotatable Bonds

3

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