MolName : 2,2,2-trifluoro-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone |
MolecularFormula : C15H18N2OF3 |
Smiles : O=C(C(F)(F)F)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C15H17F3N2O/c16-15(17,18)14(21)20-11-9-19(10-12-20)8-4-7-13-5-2-1-3-6-13/h1-7H,8-12H2/p+1 |
InChIK : BZLIZRVURLAONX-UHFFFAOYSA-O |
TotalMolweight : 299.315 |
Molweight : 299.315 |
MonoisotopicMass : 299.137122 |
CLogP : 0.5534 |
CLogS : -2.238 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 236.91 |
Relative PSA : 0.14427 |
PolarSurfaceArea : 24.75 |
Druglikeness : -24.448 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 6 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |