(E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
Formula:C22H19N4O3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate is a drug-like molecule.
| MolName | (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate |
| MolecularFormula | C22H19N4O3Br |
| Smiles | [O-]/C(/c(cc1)ccc1Br)=C(\C(c1cnccc1)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O |
| InChI | InChI=1S/C22H19BrN4O3/c23-17-6-4-15(5-7-17)20(28)18-19(16-3-1-8-24-13-16)27(22(30)21(18)29)11-2-10-26-12-9-25-14-26/h1,3-9,12-14,19H,2,10-11H2,(H,28,29)/t19-/m1/s1 |
| InChIK | CKZVRTLLFCONCO-LJQANCHMSA-N |
| TotalMolweight | 467.322 |
| Molweight | 467.322 |
| MonoisotopicMass | 466.064052 |
| CLogP | -4.3769 |
| CLogS | -1.872 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 313.57 |
| Relative PSA | 0.22843 |
| PolarSurfaceArea | 93 |
| Druglikeness | -1.2204 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate | 2 - (E)-(4-bromophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off