Molecule

ID:117751

General Information
Structure
Molecular Formula
C₁₂H₁₆F₃N₃O₂S
Molecular Mass
323.3345496
Exact Mass
323.09153243
Charge
0
InChI
InChI=1S/C12H16F3N3O2S/c13-12(14,15)9-17-5-7-18(8-6-17)21(19,20)11-3-1-10(16)2-4-11/h1-4H,5-9,16H2
InChIKey
PVYDZMKGAWUZOO-UHFFFAOYSA-N
Canonic Smiles
FC(CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)N)(F)F
Isomeric Smiles
S(=O)(=O)(N1CCN(CC(F)(F)F)CC1)c1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.99962044
LogD (pH = 7.4)
0.9999148
Log P
0.9999186
Molar Refractivity
74.2099
Polarizability
28.002058
Polar Surface Area
66.64
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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