Molecule

ID:28342

General Information
Structure
Molecular Formula
C₆H₇BrN₂O₂
Molecular Mass
219.03598
Exact Mass
217.96908947
Charge
0
InChI
InChI=1S/C6H7BrN2O2/c1-4(6(10)11)9-3-5(7)2-8-9/h2-4H,1H3,(H,10,11)
InChIKey
QJDBHMKKZWMMJU-UHFFFAOYSA-N
Canonic Smiles
CC(n1cc(cn1)Br)C(=O)O
Isomeric Smiles
n1(ncc(c1)Br)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.5291958
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6834579
LogD (pH = 7.4)
-2.295376
Log P
1.022056
Molar Refractivity
53.1627
Polarizability
16.295235
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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