Molecule
ID:32314
General Information
Molecular Formula
C₆H₁₂BrNO
Molecular Mass
194.06958
Exact Mass
193.01022601
Charge
0
InChI
InChI=1S/C6H12BrNO/c1-3-5(2)8-6(9)4-7/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
CNNSAWYIUWTCBH-UHFFFAOYSA-N
Canonic Smiles
CCC(NC(=O)CBr)C
Isomeric Smiles
C(=O)(NC(CC)C)CBr
Calculated Properties
JChem
Acid pKa
13.289431
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.2121322
LogD (pH = 7.4)
1.2121317
Log P
1.2121322
Molar Refractivity
40.7907
Polarizability
15.81277
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...