Molecule

ID:40976

General Information
Structure
Molecular Formula
C₉H₈F₃N₃O₃
Molecular Mass
263.1733296
Exact Mass
263.05177579
Charge
0
InChI
InChI=1S/C9H8F3N3O3/c10-9(11,12)18-6-3-1-5(2-4-6)14-7(16)8(17)15-13/h1-4H,13H2,(H,14,16)(H,15,17)
InChIKey
JXPNFSKCIDLDQU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(=O)Nc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
C(=O)(C(=O)Nc1ccc(OC(F)(F)F)cc1)NN
Calculated Properties
JChem
Acid pKa
8.296883
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.4973866
LogD (pH = 7.4)
1.4526229
Log P
1.4982436
Molar Refractivity
52.0925
Polarizability
20.035044
Polar Surface Area
93.45
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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