Molecule

ID:128148

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉F₃N₂O₄S
Molecular Mass
452.4467696
Exact Mass
452.10176276
Charge
0
InChI
InChI=1S/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3
InChIKey
ALMACYDZFBMGOR-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1Oc1ccc(cc1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1
Isomeric Smiles
c1ncccc1CN(S(=O)(=O)CC(F)(F)F)c1ccc(cc1)Oc1ccccc1OC
Calculated Properties
JChem
Acid pKa
8.630307
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.4554763
LogD (pH = 7.4)
3.5009735
Log P
3.5267632
Molar Refractivity
108.3715
Polarizability
41.97341
Polar Surface Area
68.73
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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