Molecule

ID:52285

General Information

Structure

Molecular Formula

C₈H₉BrN₂O

Molecular Mass

229.07386

Exact Mass

227.98982492

Charge

0

InChI

InChI=1S/C8H9BrN2O/c1-5-3-2-4-6(7(5)9)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)

InChIKey

GERWYUGLUCYCRI-UHFFFAOYSA-N

Canonic Smiles

Cc1cccc(c1Br)C(=O)NN

Isomeric Smiles

C(=O)(c1c(c(ccc1)C)Br)NN

Calculated Properties

JChem

Acid pKa

13.097309

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.8087937

LogD (pH = 7.4)

1.8095737

Log P

1.8095844

Molar Refractivity

52.2845

Polarizability

19.217518

Polar Surface Area

55.12

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