(4Z)-1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione
Formula:C17H10N3O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione |
| MolecularFormula | C17H10N3O6Cl |
| Smiles | [O-][N+](c1c(/C=C(/C(NN2c(cc3)ccc3Cl)=O)\C2=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C17H10ClN3O6/c18-10-1-3-11(4-2-10)20-17(23)12(16(22)19-20)5-9-6-14-15(27-8-26-14)7-13(9)21(24)25/h1-7H,8H2,(H,19,22) |
| InChIK | PKPRYGGWLRXXBY-UHFFFAOYSA-N |
| TotalMolweight | 387.734 |
| Molweight | 387.734 |
| MonoisotopicMass | 387.025814 |
| CLogP | 1.1394 |
| CLogS | -4.797 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 260.84 |
| Relative PSA | 0.35083 |
| PolarSurfaceArea | 113.69 |
| Druglikeness | -1.0508 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione | 2 - (4Z)-1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione
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