Molecule

ID:53797

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅F₆N₃O₂
Molecular Mass
371.2782192
Exact Mass
371.10684606
Charge
0
InChI
InChI=1S/C14H15F6N3O2/c1-12(2,3)25-11(24)23-22-10(21)7-4-8(13(15,16)17)6-9(5-7)14(18,19)20/h4-6H,1-3H3,(H2,21,22)(H,23,24)
InChIKey
ZEZHXOHZUCWNRN-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N
Isomeric Smiles
N(/N=C(/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.896298
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7321303
LogD (pH = 7.4)
3.7211218
Log P
3.7332127
Molar Refractivity
77.5581
Polarizability
27.864286
Polar Surface Area
76.71
Rotatable Bonds
6
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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