Molecule

ID:59505

General Information

Structure

MolImage

Molecular Formula

C₁₂H₁₆BrN

Molecular Mass

254.16614

Exact Mass

253.04661152

Charge

0

InChI

InChI=1S/C12H16BrN/c13-12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2

InChIKey

HQVJFZUPPAXRCS-UHFFFAOYSA-N

Canonic Smiles

Brc1cccc(c1)CN1CCCCC1

Isomeric Smiles

N1(Cc2cc(Br)ccc2)CCCCC1

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.3542191

LogD (pH = 7.4)

3.0590172

Log P

3.5337613

Molar Refractivity

64.3655

Polarizability

24.85398

Polar Surface Area

3.24

Rotatable Bonds

2

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