Molecule

ID:85094

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀BrNO₃
Molecular Mass
224.0525
Exact Mass
222.98440519
Charge
0
InChI
InChI=1S/C6H10BrNO3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)
InChIKey
ADQOGAQFIJCUCU-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)NC(=O)C(Br)C
Isomeric Smiles
N(C(=O)C(Br)C)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.0664597
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.869901
LogD (pH = 7.4)
-2.9344273
Log P
0.5317386
Molar Refractivity
42.1717
Polarizability
16.594685
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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