Molecule

ID:43383

General Information

Structure

Molecular Formula

C₉H₈BrN₃O

Molecular Mass

254.08332

Exact Mass

252.98507389

Charge

0

InChI

InChI=1S/C9H8BrN3O/c10-7-5-3-1-2-4-6(5)12-8(7)9(14)13-11/h1-4,12H,11H2,(H,13,14)

InChIKey

KGKOTYYYBJBGOU-UHFFFAOYSA-N

Canonic Smiles

NNC(=O)c1[nH]c2c(c1Br)cccc2

Isomeric Smiles

c1([nH]c2c(c1Br)cccc2)C(=O)NN

Calculated Properties

JChem

Acid pKa

10.994256

H Acceptors

2

H Donor

3

LogD (pH = 5.5)

1.3140349

LogD (pH = 7.4)

1.3148179

Log P

1.3149261

Molar Refractivity

58.2073

Polarizability

22.573603

Polar Surface Area

70.91

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