Molecule

ID:65770

General Information

Structure

MolImage

Molecular Formula

C₃HBr₂N₃O₂

Molecular Mass

270.86694

Exact Mass

268.84355029

Charge

0

InChI

InChI=1S/C3HBr2N3O2/c4-1-2(5)6-7-3(1)8(9)10/h(H,6,7)

InChIKey

OXDUHJKOCRBBCW-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1n[nH]c(c1Br)Br

Isomeric Smiles

[N+](=O)(c1n[nH]c(c1Br)Br)[O-]

Calculated Properties

JChem

Acid pKa

7.897807

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.0480406

LogD (pH = 7.4)

1.933235

Log P

2.0497322

Molar Refractivity

42.4112

Polarizability

15.682294

Polar Surface Area

74.5

Rotatable Bonds

1

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