Molecule

ID:69299

General Information

Structure

Molecular Formula

C₈H₈BrN

Molecular Mass

198.05982

Exact Mass

196.98401126

Charge

0

InChI

InChI=1S/C8H8BrN/c1-6(2)7-3-8(9)5-10-4-7/h3-5H,1H2,2H3

InChIKey

OOFYCJVNLMTQQS-UHFFFAOYSA-N

Canonic Smiles

CC(=C)c1cc(Br)cnc1

Isomeric Smiles

c1c(cc(cn1)C(=C)C)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.5585427

LogD (pH = 7.4)

2.560399

Log P

2.5604227

Molar Refractivity

45.4922

Polarizability

17.531122

Polar Surface Area

12.89

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