Molecule

ID:110784

General Information

Structure

Molecular Formula

C₆H₇BrN₂O

Molecular Mass

203.03658

Exact Mass

201.97417485

Charge

0

InChI

InChI=1S/C6H6N2O.BrH/c7-6(9)5-2-1-3-8-4-5;/h1-4H,(H2,7,9);1H

InChIKey

RBWFFUFVJIFZBY-UHFFFAOYSA-N

Canonic Smiles

NC(=O)c1ccc[nH+]c1.[Br-]

Isomeric Smiles

[Br-].NC(=O)c1c[nH+]ccc1

Calculated Properties

JChem

Acid pKa

13.385762

H Acceptors

1

H Donor

2

LogD (pH = 5.5)

-0.39905858

LogD (pH = 7.4)

-0.39385277

Log P

-0.3937863

Molar Refractivity

34.2382

Polarizability

12.512666

Polar Surface Area

57.23

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity