Molecule

ID:68487

General Information

Structure

Molecular Formula

C₆H₆BrNO

Molecular Mass

188.02194

Exact Mass

186.96327582

Charge

0

InChI

InChI=1S/C6H6BrNO/c1-9-6-4-8-3-2-5(6)7/h2-4H,1H3

InChIKey

RLJLJPJHDXLJFY-UHFFFAOYSA-N

Canonic Smiles

COc1cnccc1Br

Isomeric Smiles

c1c(c(ccn1)Br)OC

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.3602161

LogD (pH = 7.4)

1.366573

Log P

1.3666548

Molar Refractivity

37.9871

Polarizability

14.85518

Polar Surface Area

22.12

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