Molecule

ID:16230

General Information

Structure

MolImage

Molecular Formula

C₆H₆BrNO

Molecular Mass

188.02194

Exact Mass

186.96327582

Charge

0

InChI

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

InChIKey

CBQJZWGBFZAUEV-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(c(c1)Br)O

Isomeric Smiles

c1c(cc(c(c1)O)Br)N

Calculated Properties

JChem

Acid pKa

9.027606

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.5591569

LogD (pH = 7.4)

1.5983111

Log P

1.6095072

Molar Refractivity

40.3621

Polarizability

14.964595

Polar Surface Area

46.25

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity