(3E,6Z)-3-[(4-nitrophenyl)methylidene]-6-(3-oxo-1H-indol-2-ylidene)piperazine-2,5-dione
Formula:C19H12N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E,6Z)-3-[(4-nitrophenyl)methylidene]-6-(3-oxo-1H-indol-2-ylidene)piperazine-2,5-dione is a drug-like molecule.
| MolName | (3E,6Z)-3-[(4-nitrophenyl)methylidene]-6-(3-oxo-1H-indol-2-ylidene)piperazine-2,5-dione |
| MolecularFormula | C19H12N4O5 |
| Smiles | [O-][N+](c1ccc(/C=C(\C(N/C2=C3\Nc(cccc4)c4C3=O)=O)/NC2=O)cc1)=O |
| InChI | InChI=1S/C19H12N4O5/c24-17-12-3-1-2-4-13(12)20-15(17)16-19(26)21-14(18(25)22-16)9-10-5-7-11(8-6-10)23(27)28/h1-9,20H,(H,21,26)(H,22,25) |
| InChIK | DTKXYJQYRJXWLG-UHFFFAOYSA-N |
| TotalMolweight | 376.327 |
| Molweight | 376.327 |
| MonoisotopicMass | 376.080771 |
| CLogP | 0.2527 |
| CLogS | -4.912 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 264.95 |
| Relative PSA | 0.39222 |
| PolarSurfaceArea | 133.12 |
| Druglikeness | -1.7752 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (3E,6Z)-3-[(4-nitrophenyl)methylidene]-6-(3-oxo-1H-indol-2-ylidene)piperazine-2,5-dione | 2 - (3E,6Z)-3-[(4-nitrophenyl)methylidene]-6-(3-oxo-1H-indol-2-ylidene)piperazine-2,5-dione
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