Molecule

ID:44391

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃N₂O
Molecular Mass
281.0293696
Exact Mass
279.94590942
Charge
0
InChI
InChI=1S/C8H4BrF3N2O/c1-3-6(9)5(8(10,11)12)4(2-13)7(15)14-3/h1H3,(H,14,15)
InChIKey
LDROYAOVNZFOPG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nc(c(c1C(F)(F)F)Br)C
Isomeric Smiles
c1(c(c(nc(c1C#N)O)C)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.359826
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.680474
LogD (pH = 7.4)
2.6758654
Log P
2.6805332
Molar Refractivity
50.1051
Polarizability
18.235138
Polar Surface Area
56.91
Rotatable Bonds
1
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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