Molecule

ID:45192

General Information
Structure
Molecular Formula
C₅H₂BrF₃N₂O₂
Molecular Mass
258.9807896
Exact Mass
257.92517397
Charge
0
InChI
InChI=1S/C5H2BrF3N2O2/c6-1-2(4(12)13)10-11-3(1)5(7,8)9/h(H,10,11)(H,12,13)
InChIKey
CXCYQTXIWGFXEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c(c1Br)C(F)(F)F
Isomeric Smiles
c1(c(c(n[nH]1)C(=O)O)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.0505204
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5282857
LogD (pH = 7.4)
-1.5729206
Log P
1.8874652
Molar Refractivity
40.1036
Polarizability
14.569099
Polar Surface Area
65.98
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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