Molecule

ID:88198

General Information

Structure

Molecular Formula

C₉H₉BrN₂

Molecular Mass

225.08516

Exact Mass

223.9949103

Charge

0

InChI

InChI=1S/C9H9BrN2/c1-6-8-5-7(10)3-4-9(8)11-12(6)2/h3-5H,1-2H3

InChIKey

USVKOVKNBREERF-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)c(C)n(n2)C

Isomeric Smiles

n1c2ccc(cc2c(n1C)C)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.7446935

LogD (pH = 7.4)

2.7447462

Log P

2.744747

Molar Refractivity

63.8121

Polarizability

20.869663

Polar Surface Area

17.82

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