Molecule

ID:21817

General Information

Structure

MolImage

Molecular Formula

C₈H₉BrO

Molecular Mass

201.06046

Exact Mass

199.98367691

Charge

0

InChI

InChI=1S/C8H9BrO/c1-2-6-3-4-8(10)7(9)5-6/h3-5,10H,2H2,1H3

InChIKey

XAVFMOSJCDSLCQ-UHFFFAOYSA-N

Canonic Smiles

CCc1ccc(c(c1)Br)O

Isomeric Smiles

c1(c(ccc(c1)CC)O)Br

Calculated Properties

JChem

Acid pKa

8.470984

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

3.395962

LogD (pH = 7.4)

3.361258

Log P

3.396423

Molar Refractivity

45.3039

Polarizability

17.333855

Polar Surface Area

20.23

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