Molecule

ID:63263

General Information

Structure

MolImage

Molecular Formula

C₆H₆N₂O₂

Molecular Mass

138.12404

Exact Mass

138.04292744

Charge

0

InChI

InChI=1S/C6H6N2O2/c1-10-6(9)5-3-2-4-7-8-5/h2-4H,1H3

InChIKey

ITMAHDJHOXDZEL-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1cccnn1

Isomeric Smiles

c1(cccnn1)C(=O)OC

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

-0.034869794

LogD (pH = 7.4)

-0.03486928

Log P

-0.034869272

Molar Refractivity

35.4177

Polarizability

13.032059

Polar Surface Area

52.08

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