Molecule

ID:35580

General Information

Structure

Molecular Formula

C₉H₁₆BrNO

Molecular Mass

234.13344

Exact Mass

233.04152614

Charge

0

InChI

InChI=1S/C9H16BrNO/c1-2-8(10)9(12)11-6-4-3-5-7-11/h8H,2-7H2,1H3

InChIKey

DVMIWCRMTVHZHT-UHFFFAOYSA-N

Canonic Smiles

CCC(C(=O)N1CCCCC1)Br

Isomeric Smiles

C(=O)(N1CCCCC1)C(Br)CC

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.0815556

LogD (pH = 7.4)

2.0815556

Log P

2.0815556

Molar Refractivity

53.1559

Polarizability

20.53748

Polar Surface Area

20.31

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