Molecule

ID:107655

General Information

Structure

MolImage

Molecular Formula

C₇H₁₃BrN₂O₂

Molecular Mass

237.09432

Exact Mass

236.01603967

Charge

0

InChI

InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)

InChIKey

OPNPQXLQERQBBV-UHFFFAOYSA-N

Canonic Smiles

CCC(C(=O)NC(=O)N)(CC)Br

Isomeric Smiles

CCC(Br)(CC)C(=O)NC(=O)N

Calculated Properties

JChem

Acid pKa

10.514703

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.3941842

LogD (pH = 7.4)

1.3938589

Log P

1.3941884

Molar Refractivity

48.7004

Polarizability

18.981264

Polar Surface Area

72.19

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity