Molecule

ID:91003

General Information

Structure

MolImage

Molecular Formula

C₇H₇BrIN

Molecular Mass

311.94565

Exact Mass

310.88065923

Charge

0

InChI

InChI=1S/C7H7BrIN/c1-4-3-5(2)10-7(8)6(4)9/h3H,1-2H3

InChIKey

QGLNGCQCYJPFKB-UHFFFAOYSA-N

Canonic Smiles

Cc1cc(C)c(c(n1)Br)I

Isomeric Smiles

n1c(c(c(cc1C)C)I)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.3035429

LogD (pH = 7.4)

3.3035836

Log P

3.303584

Molar Refractivity

55.3613

Polarizability

21.277359

Polar Surface Area

12.89

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity