MolName : (2,6-difluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
MolecularFormula : C20H21N2OF2 |
Smiles : O=C(c(c(F)ccc1)c1F)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C20H20F2N2O/c21-17-9-4-10-18(22)19(17)20(25)24-14-12-23(13-15-24)11-5-8-16-6-2-1-3-7-16/h1-10H,11-15H2/p+1 |
InChIK : GVTMBVKCLDGEPF-UHFFFAOYSA-O |
TotalMolweight : 343.396 |
Molweight : 343.396 |
MonoisotopicMass : 343.162194 |
CLogP : 1.7145 |
CLogS : -3.296 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 279.91 |
Relative PSA : 0.12211 |
PolarSurfaceArea : 24.75 |
Druglikeness : 1.6016 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.64 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 7 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |