Molecule
ID:125051
General Information
Molecular Formula
C₄H₉Br₂NO₂
Molecular Mass
262.92776
Exact Mass
260.90000253
Charge
0
InChI
InChI=1S/C4H8BrNO2.BrH/c5-2-1-3(6)4(7)8;/h3H,1-2,6H2,(H,7,8);1H/t3-;/m1./s1
InChIKey
JDLMXICGDYZOJH-AENDTGMFSA-N
Canonic Smiles
N[C@@H](C(=O)O)CCBr.Br
Isomeric Smiles
Br.BrCC[C@@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.3648907
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2881725
LogD (pH = 7.4)
-2.2913399
Log P
-2.2882016
Molar Refractivity
32.9409
Polarizability
13.150059
Polar Surface Area
63.32
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
No Data Available
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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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