N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
Formula:C19H16N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide |
| MolecularFormula | C19H16N4O6 |
| Smiles | [O-][N+](c1c(/C=N\NC(C(C(CN2)c3ccccc3)C2=O)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C19H16N4O6/c24-18-17(13(9-20-18)11-4-2-1-3-5-11)19(25)22-21-8-12-6-15-16(29-10-28-15)7-14(12)23(26)27/h1-8,13,17H,9-10H2,(H,20,24)(H,22,25) |
| InChIK | RLFYOXZAHAKTME-UHFFFAOYSA-N |
| TotalMolweight | 396.358 |
| Molweight | 396.358 |
| MonoisotopicMass | 396.106986 |
| CLogP | 1.8204 |
| CLogS | -4.968 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 285.39 |
| Relative PSA | 0.3887 |
| PolarSurfaceArea | 134.84 |
| Druglikeness | 1.7022 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide | 2 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
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