Molecule

ID:66849

General Information

Structure

MolImage

Molecular Formula

C₄H₃BrN₂O₂

Molecular Mass

190.98282

Exact Mass

189.93778935

Charge

0

InChI

InChI=1S/C4H3BrN2O2/c5-2-3(8)6-1-7-4(2)9/h1H,(H2,6,7,8,9)

InChIKey

XVXHFPZMRQXGBM-UHFFFAOYSA-N

Canonic Smiles

Oc1ncnc(c1Br)O

Isomeric Smiles

c1nc(c(c(n1)O)Br)O

Calculated Properties

JChem

Acid pKa

10.238759

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

1.4002646

LogD (pH = 7.4)

1.3996532

Log P

1.4002725

Molar Refractivity

34.9339

Polarizability

12.991681

Polar Surface Area

66.24

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