Molecule

ID:77171

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₄BrN

Molecular Mass

240.13956

Exact Mass

239.03096145

Charge

0

InChI

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

InChIKey

OACWQRGNHICZFD-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(cc1)N1CCCCC1

Isomeric Smiles

N1(c2ccc(cc2)Br)CCCCC1

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.5594509

LogD (pH = 7.4)

3.6983163

Log P

3.7004085

Molar Refractivity

60.2514

Polarizability

22.657969

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