1-[(5-bromothiophen-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
Formula:C18H21N2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(5-bromothiophen-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is a drug-like molecule.
| MolName | 1-[(5-bromothiophen-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine |
| MolecularFormula | C18H21N2BrS |
| Smiles | Brc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)s1 |
| InChI | InChI=1S/C18H21BrN2S/c19-18-9-8-17(22-18)15-21-13-11-20(12-14-21)10-4-7-16-5-2-1-3-6-16/h1-9H,10-15H2 |
| InChIK | IVYAIKNUAGENFY-UHFFFAOYSA-N |
| TotalMolweight | 377.349 |
| Molweight | 377.349 |
| MonoisotopicMass | 376.060879 |
| CLogP | 4.3367 |
| CLogS | -3.4 |
| H Acceptors | 2 |
| TotalSurfaceArea | 263.75 |
| Relative PSA | 0.10411 |
| PolarSurfaceArea | 34.72 |
| Druglikeness | 4.0571 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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