Molecule

ID:51745

General Information

Structure

MolImage

Molecular Formula

C₈H₅N₃

Molecular Mass

143.1454

Exact Mass

143.04834718

Charge

0

InChI

InChI=1S/C8H5N3/c9-4-3-8-2-1-7(5-10)6-11-8/h1-2,6H,3H2

InChIKey

XPIUYPRKILGRTK-UHFFFAOYSA-N

Canonic Smiles

N#CCc1ccc(cn1)C#N

Isomeric Smiles

N#Cc1cnc(CC#N)cc1

Calculated Properties

JChem

Acid pKa

12.043176

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

0.69321346

LogD (pH = 7.4)

0.69320714

Log P

0.69321704

Molar Refractivity

39.5376

Polarizability

14.78529

Polar Surface Area

60.47

Rotatable Bonds

1

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