(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
Formula:C23H20N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C23H20N4O5 |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c(cccc1)c1[N+]([O-])=O)N(CCC[n+]1c[nH]cc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H20N4O5/c28-21(16-7-2-1-3-8-16)19-20(17-9-4-5-10-18(17)27(31)32)26(23(30)22(19)29)13-6-12-25-14-11-24-15-25/h1-5,7-11,14-15,20H,6,12-13H2,(H,28,29)/t20-/m1/s1 |
| InChIK | QCJKUXQUZYOHNA-HXUWFJFHSA-N |
| TotalMolweight | 432.435 |
| Molweight | 432.435 |
| MonoisotopicMass | 432.143371 |
| CLogP | -5.0228 |
| CLogS | -2.293 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 319.85 |
| Relative PSA | 0.28476 |
| PolarSurfaceArea | 125.93 |
| Druglikeness | -4.2504 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | tert. immonium; aromatic nitro |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
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