Molecule

ID:70779

General Information

Structure

MolImage

Molecular Formula

C₈H₇BrO

Molecular Mass

199.04458

Exact Mass

197.96802684

Charge

0

InChI

InChI=1S/C8H7BrO/c1-6-2-3-8(9)7(4-6)5-10/h2-5H,1H3

InChIKey

UWGFRLQHWDMILE-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc(C)ccc1Br

Isomeric Smiles

C(=O)c1c(ccc(c1)C)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.9679222

LogD (pH = 7.4)

2.9679222

Log P

2.9679222

Molar Refractivity

45.306

Polarizability

16.793465

Polar Surface Area

17.07

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