Molecule

ID:16232

General Information

Structure

MolImage

Molecular Formula

C₇H₈BrNO

Molecular Mass

202.04852

Exact Mass

200.97892588

Charge

0

InChI

InChI=1S/C7H8BrNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3

InChIKey

NMUFTXMBONJQTC-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1Br)N

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.729331

LogD (pH = 7.4)

1.7550629

Log P

1.7554013

Molar Refractivity

44.8444

Polarizability

16.832607

Polar Surface Area

35.25

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