Molecule

ID:114713

General Information

Structure

MolImage

Molecular Formula

C₆H₄N₄O

Molecular Mass

148.12216

Exact Mass

148.03851077

Charge

0

InChI

InChI=1S/C6H4N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)

InChIKey

UWWUXWWWOUNMKW-UHFFFAOYSA-N

Canonic Smiles

O=c1[nH]cnc2c1nccn2

Isomeric Smiles

c12c(=O)[nH]cnc1nccn2

Calculated Properties

JChem

Acid pKa

8.77558

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-0.7304991

LogD (pH = 7.4)

-0.7461293

Log P

-0.7302952

Molar Refractivity

38.5271

Polarizability

13.301972

Polar Surface Area

67.24

Rotatable Bonds

0

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