Molecule

ID:43786

General Information

Structure

MolImage

Molecular Formula

C₈H₆BrNO

Molecular Mass

212.04334

Exact Mass

210.96327582

Charge

0

InChI

InChI=1S/C8H6BrNO/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3

InChIKey

ZBCCSPFGJDVVJB-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)nc(o2)C

Isomeric Smiles

n1c2c(oc1C)ccc(c2)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.2116747

LogD (pH = 7.4)

2.2116826

Log P

2.2116828

Molar Refractivity

44.7866

Polarizability

18.354053

Polar Surface Area

26.03

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

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Molecule Details

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References

Bioactivity