Molecule

ID:67695

General Information

Structure

MolImage

Molecular Formula

C₇H₅BrN₂

Molecular Mass

197.032

Exact Mass

195.96361017

Charge

0

InChI

InChI=1S/C7H5BrN2/c8-6-4-9-3-5-1-2-10-7(5)6/h1-4,10H

InChIKey

MVUCSWVQBDCPCY-UHFFFAOYSA-N

Canonic Smiles

Brc1cncc2c1[nH]cc2

Isomeric Smiles

c1c2c(c(cn1)Br)[nH]cc2

Calculated Properties

JChem

Acid pKa

13.896414

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

0.8142808

LogD (pH = 7.4)

1.5512047

Log P

1.623088

Molar Refractivity

42.6104

Polarizability

17.379656

Polar Surface Area

28.68

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