Molecule

ID:106297

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆F₃N₃O₄
Molecular Mass
383.3218496
Exact Mass
383.10929067
Charge
0
InChI
InChI=1S/C17H16F3N3O4/c18-17(19,20)11-7-15(25)27-13-6-9(3-4-10(11)13)22-16(26)12-2-1-5-23(12)14(24)8-21/h3-4,6-7,12H,1-2,5,8,21H2,(H,22,26)/t12-/m0/s1
InChIKey
PSEMEFVPHHIWLG-LBPRGKRZSA-N
Canonic Smiles
NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Isomeric Smiles
NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.781176
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7578137
LogD (pH = 7.4)
-0.0702595
Log P
0.49690843
Molar Refractivity
89.9723
Polarizability
33.09786
Polar Surface Area
101.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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