Molecule

ID:36348

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇F₃N₂O₃
Molecular Mass
366.3343896
Exact Mass
366.11912707
Charge
0
InChI
InChI=1S/C18H17F3N2O3/c19-18(20,21)15-9-5-4-6-13(15)10-22-16(24)11-23(12-17(25)26)14-7-2-1-3-8-14/h1-9H,10-12H2,(H,22,24)(H,25,26)
InChIKey
DBDMUPKKTKKBRO-UHFFFAOYSA-N
Canonic Smiles
O=C(CN(c1ccccc1)CC(=O)O)NCc1ccccc1C(F)(F)F
Isomeric Smiles
C(c1c(CNC(=O)CN(CC(=O)O)c2ccccc2)cccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.9660804
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5142378
LogD (pH = 7.4)
-0.12188998
Log P
3.0563114
Molar Refractivity
89.961
Polarizability
33.127163
Polar Surface Area
69.64
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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