(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-thiophen-2-ylprop-2-en-1-one
Molecular Formula : C18H21N2OS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.
MolName : (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-thiophen-2-ylprop-2-en-1-one |
MolecularFormula : C18H21N2OS |
Smiles : O=C(/C=C/c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 |
InChI : InChI=1S/C18H20N2OS/c21-18(9-8-17-7-4-14-22-17)20-12-10-19(11-13-20)15-16-5-2-1-3-6-16/h1-9,14H,10-13,15H2/p+1 |
InChIK : AYNMDXJIOCRLQJ-UHFFFAOYSA-O |
TotalMolweight : 313.444 |
Molweight : 313.444 |
MonoisotopicMass : 313.137458 |
CLogP : 0.9475 |
CLogS : -2.531 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 263.15 |
Relative PSA : 0.20726 |
PolarSurfaceArea : 52.99 |
Druglikeness : 3.4433 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.68182 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |