Molecule

ID:31367

General Information

Structure

Molecular Formula

C₁₀H₁₂BrClO

Molecular Mass

263.55868

Exact Mass

261.97600468

Charge

0

InChI

InChI=1S/C10H12BrClO/c11-7-1-2-8-13-10-5-3-9(12)4-6-10/h3-6H,1-2,7-8H2

InChIKey

DPTVPYBSBNIACI-UHFFFAOYSA-N

Canonic Smiles

BrCCCCOc1ccc(cc1)Cl

Isomeric Smiles

c1(Cl)ccc(cc1)OCCCCBr

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.8469267

LogD (pH = 7.4)

3.8469267

Log P

3.8469267

Molar Refractivity

59.1628

Polarizability

22.95557

Polar Surface Area

9.23

Rotatable Bonds

5

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