1-[4-(4-bromobutylamino)but-2-ynyl]pyrrolidin-2-one
Formula:C12H19N2OBr
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
1-[4-(4-bromobutylamino)but-2-ynyl]pyrrolidin-2-one is a drug-like molecule.
| MolName | 1-[4-(4-bromobutylamino)but-2-ynyl]pyrrolidin-2-one |
| MolecularFormula | C12H19N2OBr |
| Smiles | O=C1N(CC#CCNCCCCBr)CCC1 |
| InChI | InChI=1S/C12H19BrN2O/c13-7-1-2-8-14-9-3-4-10-15-11-5-6-12(15)16/h14H,1-2,5-11H2 |
| InChIK | MYXCIFIXPUBPDR-UHFFFAOYSA-N |
| TotalMolweight | 287.2 |
| Molweight | 287.2 |
| MonoisotopicMass | 286.068074 |
| CLogP | 1.7389 |
| CLogS | -3.829 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 211.78 |
| Relative PSA | 0.13245 |
| PolarSurfaceArea | 32.34 |
| Druglikeness | -13.198 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.8125 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 7 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 10 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-[4-(4-bromobutylamino)but-2-ynyl]pyrrolidin-2-one | 2 - 1-[4-(4-bromobutylamino)but-2-ynyl]pyrrolidin-2-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off