Molecule

ID:65728

General Information

Structure

Molecular Formula

C₇H₆BrNO₂

Molecular Mass

216.03204

Exact Mass

214.95819044

Charge

0

InChI

InChI=1S/C7H6BrNO2/c1-11-7-6(8)2-5(4-10)3-9-7/h2-4H,1H3

InChIKey

VLMXWVKBXMBEQR-UHFFFAOYSA-N

Canonic Smiles

COc1ncc(cc1Br)C=O

Isomeric Smiles

c1(cc(cnc1OC)C=O)Br

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.6736132

LogD (pH = 7.4)

1.6736146

Log P

1.6736146

Molar Refractivity

44.8846

Polarizability

16.835789

Polar Surface Area

39.19

Rotatable Bonds

2

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