Molecule

ID:54296

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀F₃N₃O₃
Molecular Mass
347.3328096
Exact Mass
347.14567618
Charge
0
InChI
InChI=1S/C15H20F3N3O3/c1-14(2,3)24-13(22)21-20-12(19-10-15(16,17)18)9-23-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,19,20)(H,21,22)
InChIKey
HDZBOKGGYWBHEN-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(/COc1ccccc1)\NCC(F)(F)F
Isomeric Smiles
O(C/C(=N/NC(=O)OC(C)(C)C)/NCC(F)(F)F)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.904409
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8727987
LogD (pH = 7.4)
2.8611116
Log P
2.8729506
Molar Refractivity
81.127
Polarizability
30.744703
Polar Surface Area
71.95
Rotatable Bonds
8
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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