(5-bromothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Formula:C18H20N2OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5-bromothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.
| MolName | (5-bromothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
| MolecularFormula | C18H20N2OBrS |
| Smiles | O=C(c(s1)ccc1Br)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C18H19BrN2OS/c19-17-9-8-16(23-17)18(22)21-13-11-20(12-14-21)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2/p+1 |
| InChIK | YUXOQMOFSAGSCF-UHFFFAOYSA-O |
| TotalMolweight | 392.34 |
| Molweight | 392.34 |
| MonoisotopicMass | 391.047969 |
| CLogP | 2.3094 |
| CLogS | -3.529 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 281.78 |
| Relative PSA | 0.19356 |
| PolarSurfaceArea | 52.99 |
| Druglikeness | 1.211 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| 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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