Molecule

ID:70646

General Information

Structure

Molecular Formula

C₅H₄BrN₃O

Molecular Mass

202.00876

Exact Mass

200.95377376

Charge

0

InChI

InChI=1S/C5H4BrN3O/c6-3-1-8-5(4(7)10)9-2-3/h1-2H,(H2,7,10)

InChIKey

UANMMCVKKMRRPB-UHFFFAOYSA-N

Canonic Smiles

NC(=O)c1ncc(cn1)Br

Isomeric Smiles

c1(ncc(cn1)Br)C(=O)N

Calculated Properties

JChem

Acid pKa

12.229104

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.2905263

LogD (pH = 7.4)

0.2905222

Log P

0.29052636

Molar Refractivity

39.0844

Polarizability

14.513715

Polar Surface Area

68.87

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