Molecule

ID:67934

General Information

Structure

MolImage

Molecular Formula

C₇H₅BrN₂S

Molecular Mass

229.097

Exact Mass

227.93568117

Charge

0

InChI

InChI=1S/C7H5BrN2S/c8-6-4(9)1-2-5-7(6)11-3-10-5/h1-3H,9H2

InChIKey

NXVRHVCMVAAPCY-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc2c(c1Br)scn2

Isomeric Smiles

s1cnc2c1c(c(cc2)N)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.0527039

LogD (pH = 7.4)

2.0532908

Log P

2.0532985

Molar Refractivity

49.4519

Polarizability

19.553328

Polar Surface Area

38.91

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