4-[(Z)-(4-nitrophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione
Formula:C9H7N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(4-nitrophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione is a drug-like molecule.
| MolName | 4-[(Z)-(4-nitrophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione |
| MolecularFormula | C9H7N5O4 |
| Smiles | [O-][N+](c1ccc(/C=N\N(C(NN2)=O)C2=O)cc1)=O |
| InChI | InChI=1S/C9H7N5O4/c15-8-11-12-9(16)13(8)10-5-6-1-3-7(4-2-6)14(17)18/h1-5H,(H,11,15)(H,12,16) |
| InChIK | SACXHUJMDZHPBE-UHFFFAOYSA-N |
| TotalMolweight | 249.186 |
| Molweight | 249.186 |
| MonoisotopicMass | 249.049805 |
| CLogP | -0.8463 |
| CLogS | -3.744 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 176.91 |
| Relative PSA | 0.53406 |
| PolarSurfaceArea | 119.62 |
| Druglikeness | -1.2514 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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