[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
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 |
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