(E)-[2-(2-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
Formula:C23H17N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-[2-(2-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate is a drug-like molecule.
| MolName | (E)-[2-(2-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate |
| MolecularFormula | C23H17N3O5 |
| Smiles | [O-]/C(/c1ccccc1)=C(\C(c(cccc1)c1[N+]([O-])=O)N(Cc1c[nH+]ccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H17N3O5/c27-21(16-8-2-1-3-9-16)19-20(17-10-4-5-11-18(17)26(30)31)25(23(29)22(19)28)14-15-7-6-12-24-13-15/h1-13,20,27H,14H2/t20-/m1/s1 |
| InChIK | NZRNZQXYJWNAGZ-HXUWFJFHSA-N |
| TotalMolweight | 415.404 |
| Molweight | 415.404 |
| MonoisotopicMass | 415.116822 |
| CLogP | -2.6191 |
| CLogS | -3.136 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 293.25 |
| Relative PSA | 0.25347 |
| PolarSurfaceArea | 120.4 |
| Druglikeness | -4.5798 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-[2-(2-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate | 2 - (E)-[2-(2-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
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