Molecule

ID:33239

General Information

Structure

Molecular Formula

C₈H₉BrN₂O₂

Molecular Mass

245.07326

Exact Mass

243.98473954

Charge

0

InChI

InChI=1S/C8H9BrN2O2/c1-13-7-3-2-5(9)4-6(7)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)

InChIKey

CYUAWAKCVDQQJR-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1C(=O)NN)Br

Isomeric Smiles

c1(C(=O)NN)c(ccc(c1)Br)OC

Calculated Properties

JChem

Acid pKa

13.252827

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

1.1377532

LogD (pH = 7.4)

1.138482

Log P

1.1384917

Molar Refractivity

53.7065

Polarizability

20.043566

Polar Surface Area

64.35

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity