Molecule

ID:42535

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrF₃N₄O
Molecular Mass
273.0106696
Exact Mass
271.95205743
Charge
0
InChI
InChI=1S/C5H4BrF3N4O/c6-1-2(5(7,8)9)12-4(10)13(11)3(1)14/h11H2,(H2,10,12)
InChIKey
MQGUIHMFRJISAF-UHFFFAOYSA-N
Canonic Smiles
Nn1c(N)nc(c(c1=O)Br)C(F)(F)F
Isomeric Smiles
c1(c(c(=O)n(c(n1)N)N)Br)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5434133
LogD (pH = 7.4)
0.5439097
Log P
0.5439161
Molar Refractivity
46.7625
Polarizability
16.45691
Polar Surface Area
84.71
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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