Molecule

ID:70665

General Information

Structure

MolImage

Molecular Formula

C₄H₃BrN₂O

Molecular Mass

174.98342

Exact Mass

173.94287473

Charge

0

InChI

InChI=1S/C4H3BrN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)

InChIKey

ZJTSUBVUTCTJNX-UHFFFAOYSA-N

Canonic Smiles

Oc1ncnc(c1)Br

Isomeric Smiles

c1nc(cc(n1)O)Br

Calculated Properties

JChem

Acid pKa

11.131757

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.3149012

LogD (pH = 7.4)

1.3148229

Log P

1.3149023

Molar Refractivity

33.4817

Polarizability

12.284717

Polar Surface Area

46.01

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