Molecule

ID:63132

General Information

Structure

MolImage

Molecular Formula

C₆H₄BrN₃

Molecular Mass

198.02006

Exact Mass

196.95885914

Charge

0

InChI

InChI=1S/C6H4BrN3/c7-4-1-5-6(8-2-4)3-9-10-5/h1-3H,(H,9,10)

InChIKey

FONNZZMIJPHSJP-UHFFFAOYSA-N

Canonic Smiles

Brc1cc2[nH]ncc2nc1

Isomeric Smiles

c1c2c(cc(Br)cn2)[nH]n1

Calculated Properties

JChem

Acid pKa

11.705577

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.2332299

LogD (pH = 7.4)

1.2332171

Log P

1.2332382

Molar Refractivity

41.167

Polarizability

16.55428

Polar Surface Area

41.57

Rotatable Bonds

0

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