Molecule

ID:17253

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂O₂
Molecular Mass
233.06256
Exact Mass
231.98473954
Charge
0
InChI
InChI=1S/C7H9BrN2O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
InChIKey
DBQZMBXCYZSMDQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C)Br)C
Isomeric Smiles
n1(nc(c(c1C)Br)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.3377328
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7287478
LogD (pH = 7.4)
-2.52082
Log P
0.32868078
Molar Refractivity
58.41
Polarizability
17.942991
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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