Molecule

ID:28395

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂O₂
Molecular Mass
219.03598
Exact Mass
217.96908947
Charge
0
InChI
InChI=1S/C6H7BrN2O2/c1-4-5(7)2-9(8-4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKey
KJRXQTJYEXJDQW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cc(c(n1)C)Br
Isomeric Smiles
n1(nc(c(c1)Br)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.7172444
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0875585
LogD (pH = 7.4)
-2.7309785
Log P
0.26542026
Molar Refractivity
53.2603
Polarizability
16.227516
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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