Molecule

ID:106275

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈F₃N₃O₃
Molecular Mass
357.3276296
Exact Mass
357.13002611
Charge
0
InChI
InChI=1S/C16H18F3N3O3/c17-16(18,19)11-8-14(23)25-13-7-9(4-5-10(11)13)22-15(24)12(21)3-1-2-6-20/h4-5,7-8,12H,1-3,6,20-21H2,(H,22,24)/t12-/m0/s1
InChIKey
VXXAEEUFAVOHCZ-LBPRGKRZSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)N
Isomeric Smiles
NCCCC[C@H](N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.813089
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-4.4137063
LogD (pH = 7.4)
-2.336313
Log P
1.1976254
Molar Refractivity
86.7919
Polarizability
32.16756
Polar Surface Area
107.44
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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