Molecule

ID:70689

General Information

Structure

MolImage

Molecular Formula

C₅H₆BrN₃

Molecular Mass

188.02524

Exact Mass

186.97450921

Charge

0

InChI

InChI=1S/C5H6BrN3/c1-3-5(6)8-2-4(7)9-3/h2H,1H3,(H2,7,9)

InChIKey

YNMLUNRXLAUIDA-UHFFFAOYSA-N

Canonic Smiles

Nc1cnc(c(n1)C)Br

Isomeric Smiles

c1(cnc(c(n1)C)Br)N

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.4088802

LogD (pH = 7.4)

0.40907487

Log P

0.40907735

Molar Refractivity

39.8146

Polarizability

14.460225

Polar Surface Area

51.8

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