Molecule

ID:104151

General Information
Structure
Molecular Formula
C₃H₆BrNO₄
Molecular Mass
199.98804
Exact Mass
198.94801968
Charge
0
InChI
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
InChIKey
LVDKZNITIUWNER-UHFFFAOYSA-N
Canonic Smiles
OCC([N+](=O)[O-])(CO)Br
Isomeric Smiles
OCC(Br)(CO)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.552131
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.1857408
LogD (pH = 7.4)
-0.18574382
Log P
-0.18574077
Molar Refractivity
31.6597
Polarizability
12.810966
Polar Surface Area
83.6
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
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