(E)-1-(4-bromophenyl)-3-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)prop-2-en-1-one
Formula:C18H18N2OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-bromophenyl)-3-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-bromophenyl)-3-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)prop-2-en-1-one |
| MolecularFormula | C18H18N2OBr |
| Smiles | O=C(/C=C/[n+](cc1)ccc1N1CCCC1)c(cc1)ccc1Br |
| InChI | InChI=1S/C18H18BrN2O/c19-16-5-3-15(4-6-16)18(22)9-14-20-12-7-17(8-13-20)21-10-1-2-11-21/h3-9,12-14H,1-2,10-11H2/q+1 |
| InChIK | ICTJHFZUIRLVNA-UHFFFAOYSA-N |
| TotalMolweight | 358.258 |
| Molweight | 358.258 |
| MonoisotopicMass | 357.060249 |
| CLogP | -1.0464 |
| CLogS | -3.959 |
| H Acceptors | 3 |
| TotalSurfaceArea | 245.04 |
| Relative PSA | 0.078967 |
| PolarSurfaceArea | 24.19 |
| Druglikeness | 0.63486 |
| 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 | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-1-(4-bromophenyl)-3-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)prop-2-en-1-one | 2 - (E)-1-(4-bromophenyl)-3-(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)prop-2-en-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off