Molecule

ID:27315

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₄N₂O₂
Molecular Mass
252.1656328
Exact Mass
252.05219039
Charge
0
InChI
InChI=1S/C9H8F4N2O2/c10-8(11)9(12,13)17-6-3-1-2-5(4-6)7(16)15-14/h1-4,8H,14H2,(H,15,16)
InChIKey
CEOWECABTHXXJU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccc(c1)OC(C(F)F)(F)F
Isomeric Smiles
C(Oc1cc(C(=O)NN)ccc1)(C(F)F)(F)F
Calculated Properties
JChem
Acid pKa
13.952095
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6833732
LogD (pH = 7.4)
1.6842029
Log P
1.6842136
Molar Refractivity
51.2092
Polarizability
18.4036
Polar Surface Area
64.35
Rotatable Bonds
4
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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