(4,5-dibromothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
Formula:C18H18N2OBr2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4,5-dibromothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is not a drug-like molecule.
| MolName | (4,5-dibromothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone |
| MolecularFormula | C18H18N2OBr2S |
| Smiles | O=C(c(s1)cc(Br)c1Br)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C18H18Br2N2OS/c19-15-13-16(24-17(15)20)18(23)22-11-9-21(10-12-22)8-4-7-14-5-2-1-3-6-14/h1-7,13H,8-12H2 |
| InChIK | UNPQSXMZLBAXOL-UHFFFAOYSA-N |
| TotalMolweight | 470.228 |
| Molweight | 470.228 |
| MonoisotopicMass | 467.950655 |
| CLogP | 5.1443 |
| CLogS | -4.363 |
| H Acceptors | 3 |
| TotalSurfaceArea | 286.37 |
| Relative PSA | 0.14143 |
| PolarSurfaceArea | 51.79 |
| Druglikeness | 3.6899 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,2-dihalo-alkene |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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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