Molecule

ID:60195

General Information

Structure

MolImage

Molecular Formula

C₆H₆BrNO

Molecular Mass

188.02194

Exact Mass

186.96327582

Charge

0

InChI

InChI=1S/C6H6BrNO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H,8H2

InChIKey

JJNOHJJIVAVDLP-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(c(c1)N)Br

Isomeric Smiles

c1cc(cc(c1Br)N)O

Calculated Properties

JChem

Acid pKa

9.376273

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.6086789

LogD (pH = 7.4)

1.6049601

Log P

1.6095072

Molar Refractivity

40.3621

Polarizability

14.963038

Polar Surface Area

46.25

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity