Molecule

ID:68267

General Information

Structure

MolImage

Molecular Formula

C₅H₃BrN₂O₂

Molecular Mass

202.99352

Exact Mass

201.93778935

Charge

0

InChI

InChI=1S/C5H3BrN2O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H,9,10)

InChIKey

OBDCBKTUEZPSNQ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1nccnc1Br

Isomeric Smiles

c1(c(nccn1)Br)C(=O)O

Calculated Properties

JChem

Acid pKa

3.0964215

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-1.8196102

LogD (pH = 7.4)

-2.9065506

Log P

0.5556088

Molar Refractivity

37.0934

Polarizability

14.129352

Polar Surface Area

63.08

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