(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate
Formula:C23H21N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C23H21N3O3 |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c1ccccc1)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H21N3O3/c27-21(18-10-5-2-6-11-18)19-20(17-8-3-1-4-9-17)26(23(29)22(19)28)14-7-13-25-15-12-24-16-25/h1-6,8-12,15-16,20H,7,13-14H2,(H,27,28)/t20-/m0/s1 |
| InChIK | HORQSJANNVBBCI-FQEVSTJZSA-N |
| TotalMolweight | 387.438 |
| Molweight | 387.438 |
| MonoisotopicMass | 387.158292 |
| CLogP | -4.1012 |
| CLogS | -1.833 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 296.18 |
| Relative PSA | 0.20481 |
| PolarSurfaceArea | 80.11 |
| Druglikeness | 0.56962 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
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1 - (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate
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