Molecule

ID:54897

General Information

Structure

Molecular Formula

C₆H₅N₃

Molecular Mass

119.124

Exact Mass

119.04834718

Charge

0

InChI

InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H

InChIKey

KDOPAZIWBAHVJB-UHFFFAOYSA-N

Canonic Smiles

c1ncc2c(n1)cc[nH]2

Isomeric Smiles

c1nc2c(cn1)[nH]cc2

Calculated Properties

JChem

Acid pKa

13.108962

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.49269548

LogD (pH = 7.4)

0.53379506

Log P

0.5343478

Molar Refractivity

33.4368

Polarizability

13.77732

Polar Surface Area

41.57

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