Molecule

ID:43588

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrF₃N₂O
Molecular Mass
307.0666496
Exact Mass
305.96155948
Charge
0
InChI
InChI=1S/C10H6BrF3N2O/c11-7-6(10(12,13)14)5(3-15)9(17)16-8(7)4-1-2-4/h4H,1-2H2,(H,16,17)
InChIKey
PSVDAKTZPYVWBP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nc(c(c1C(F)(F)F)Br)C1CC1
Isomeric Smiles
c1(c(c(nc(c1C#N)O)C1CC1)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.312213
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4602633
LogD (pH = 7.4)
3.4551249
Log P
3.4603293
Molar Refractivity
57.5043
Polarizability
21.078608
Polar Surface Area
56.91
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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