Molecule

ID:101201

General Information

Structure

Molecular Formula

C₁₁H₁₄BrN

Molecular Mass

240.13956

Exact Mass

239.03096145

Charge

0

InChI

InChI=1S/C11H14BrN/c12-10-5-4-6-11(9-10)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2

InChIKey

PMTXPOLLPCSCBE-UHFFFAOYSA-N

Canonic Smiles

Brc1cccc(c1)N1CCCCC1

Isomeric Smiles

N1(c2cc(Br)ccc2)CCCCC1

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.6982045

LogD (pH = 7.4)

3.7003806

Log P

3.7004085

Molar Refractivity

60.2514

Polarizability

22.658218

Polar Surface Area

3.24

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