Molecule

ID:52049

General Information

Structure

Molecular Formula

C₇H₆BrClN₂O

Molecular Mass

249.49234

Exact Mass

247.9352025

Charge

0

InChI

InChI=1S/C7H6BrClN2O/c8-5-3-4(7(12)11-10)1-2-6(5)9/h1-3H,10H2,(H,11,12)

InChIKey

MPLUVSFWRCWHFP-UHFFFAOYSA-N

Canonic Smiles

NNC(=O)c1ccc(c(c1)Br)Cl

Isomeric Smiles

C(=O)(c1ccc(c(c1)Br)Cl)NN

Calculated Properties

JChem

Acid pKa

13.890547

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.8993587

LogD (pH = 7.4)

1.9001969

Log P

1.9002078

Molar Refractivity

52.0481

Polarizability

19.480888

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