Molecule

ID:51100

General Information
Structure
Molecular Formula
C₇H₁₂BrNO₂
Molecular Mass
222.07968
Exact Mass
221.00514063
Charge
0
InChI
InChI=1S/C7H12BrNO2/c8-4-7(10)9-5-6-2-1-3-11-6/h6H,1-5H2,(H,9,10)
InChIKey
JUGOUFILNKUDPR-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)NCC1CCCO1
Isomeric Smiles
C(=O)(NCC1OCCC1)CBr
Calculated Properties
JChem
Acid pKa
13.0390005
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.33481583
LogD (pH = 7.4)
0.33481497
Log P
0.33481583
Molar Refractivity
45.354
Polarizability
17.707523
Polar Surface Area
38.33
Rotatable Bonds
3
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
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