Molecule

ID:128162

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClF₃N₂O
Molecular Mass
310.7430296
Exact Mass
310.10597555
Charge
0
InChI
InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
InChIKey
JSJCTEKTBOKRST-UHFFFAOYSA-N
Canonic Smiles
OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C
Isomeric Smiles
Clc1cc(cc(c1N)C(F)(F)F)C(O)CNC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.064448
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.5809687
LogD (pH = 7.4)
0.41635513
Log P
2.6081865
Molar Refractivity
74.553
Polarizability
27.68206
Polar Surface Area
58.28
Rotatable Bonds
5
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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