(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,7,7a-tetrahydro-3aH-isoindole-1,3-dione
Formula:C20H22N6O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,7,7a-tetrahydro-3aH-isoindole-1,3-dione is not a drug-like molecule.
| MolName | (6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,7,7a-tetrahydro-3aH-isoindole-1,3-dione |
| MolecularFormula | C20H22N6O7 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(/CCC1C(N2CC(N3CCCC3)=O)=O)\CC1C2=O)=O |
| InChI | InChI=1S/C20H22N6O7/c27-18(23-7-1-2-8-23)11-24-19(28)14-5-3-12(9-15(14)20(24)29)21-22-16-6-4-13(25(30)31)10-17(16)26(32)33/h4,6,10,14-15,22H,1-3,5,7-9,11H2 |
| InChIK | DHTABPYGJGXTPA-UHFFFAOYSA-N |
| TotalMolweight | 458.43 |
| Molweight | 458.43 |
| MonoisotopicMass | 458.154999 |
| CLogP | 1.29 |
| CLogS | -3.275 |
| H Acceptors | 13 |
| H Donors | 1 |
| TotalSurfaceArea | 323.46 |
| Relative PSA | 0.402 |
| PolarSurfaceArea | 173.72 |
| Druglikeness | 0.87988 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,7,7a-tetrahydro-3aH-isoindole-1,3-dione | 2 - (6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,7,7a-tetrahydro-3aH-isoindole-1,3-dione
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