Molecule

ID:67052

General Information

Structure

MolImage

Molecular Formula

C₈H₇BrN₄

Molecular Mass

239.07198

Exact Mass

237.98540824

Charge

0

InChI

InChI=1S/C8H7BrN4/c9-4-1-2-5-6(3-4)12-8(11)13-7(5)10/h1-3H,(H4,10,11,12,13)

InChIKey

YPWBLOIRVSSESG-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)nc(nc2N)N

Isomeric Smiles

n1c(nc(c2ccc(cc12)Br)N)N

Calculated Properties

JChem

Acid pKa

16.978523

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

0.954713

LogD (pH = 7.4)

1.773957

Log P

1.8092068

Molar Refractivity

56.0836

Polarizability

21.081163

Polar Surface Area

77.82

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