Molecule

ID:24922

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrF₂N₂O₂
Molecular Mass
283.0700664
Exact Mass
281.98154598
Charge
0
InChI
InChI=1S/C8H9BrF2N2O2/c1-3-5(9)6(7(10)11)12-13(3)4(2)8(14)15/h4,7H,1-2H3,(H,14,15)
InChIKey
VUAUDUXAVGRFTM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1nc(c(c1C)Br)C(F)F)C
Isomeric Smiles
n1(nc(c(c1C)Br)C(F)F)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.9138763
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5798503
LogD (pH = 7.4)
-1.5219387
Log P
1.9622115
Molar Refractivity
63.0427
Polarizability
19.675587
Polar Surface Area
55.12
Rotatable Bonds
3
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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