Molecule

ID:89994

General Information

Structure

Molecular Formula

C₆H₆BrN₃O₂

Molecular Mass

232.03474

Exact Mass

230.96433845

Charge

0

InChI

InChI=1S/C6H6BrN3O2/c7-4-1-2-5(9-8)6(3-4)10(11)12/h1-3,9H,8H2

InChIKey

RMMLHCYLAJHQDI-UHFFFAOYSA-N

Canonic Smiles

NNc1ccc(cc1[N+](=O)[O-])Br

Isomeric Smiles

Brc1ccc(c(c1)[N+](=O)[O-])NN

Calculated Properties

JChem

Acid pKa

14.131728

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

2.6566582

LogD (pH = 7.4)

2.7211528

Log P

2.7236252

Molar Refractivity

50.7122

Polarizability

17.795403

Polar Surface Area

83.87

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