[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
Molecular Formula : C18H21N2OS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is a drug-like molecule.
MolName : [4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone |
MolecularFormula : C18H21N2OS |
Smiles : O=C(c1cccs1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C18H20N2OS/c21-18(17-9-5-15-22-17)20-13-11-19(12-14-20)10-4-8-16-6-2-1-3-7-16/h1-9,15H,10-14H2/p+1 |
InChIK : AMEOHHNHJQAZNI-UHFFFAOYSA-O |
TotalMolweight : 313.444 |
Molweight : 313.444 |
MonoisotopicMass : 313.137458 |
CLogP : 1.3795 |
CLogS : -2.678 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 263.15 |
Relative PSA : 0.20726 |
PolarSurfaceArea : 52.99 |
Druglikeness : 4.9533 |
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 : |