Molecule
ID:79877
General Information
Molecular Formula
C₅H₁₀BrNO₄
Molecular Mass
228.0412
Exact Mass
226.97931981
Charge
0
InChI
InChI=1S/C5H10BrNO4/c1-3(8)4(7(10)11)5(2,6)9/h3-4,8-9H,1-2H3
InChIKey
MQHAOXSTVZHBGN-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(Br)(O)C)[N+](=O)[O-])O
Isomeric Smiles
[N+](=O)(C(C(Br)(O)C)C(O)C)[O-]
Calculated Properties
JChem
Acid pKa
5.1918693
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.16659474
LogD (pH = 7.4)
-1.858661
Log P
0.31478208
Molar Refractivity
41.6671
Polarizability
16.309044
Polar Surface Area
86.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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