(4E)-1-(3-chlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
Formula:C20H12N3O5Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(4E)-1-(3-chlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4E)-1-(3-chlorophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione |
| MolecularFormula | C20H12N3O5Cl |
| Smiles | [O-][N+](c(cccc1)c1-c1ccc(/C=C(\C(NN2c3cccc(Cl)c3)=O)/C2=O)o1)=O |
| InChI | InChI=1S/C20H12ClN3O5/c21-12-4-3-5-13(10-12)23-20(26)16(19(25)22-23)11-14-8-9-18(29-14)15-6-1-2-7-17(15)24(27)28/h1-11H,(H,22,25) |
| InChIK | HNTCXVBLNRGWHP-UHFFFAOYSA-N |
| TotalMolweight | 409.784 |
| Molweight | 409.784 |
| MonoisotopicMass | 409.046549 |
| CLogP | 1.9669 |
| CLogS | -5.546 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 290.03 |
| Relative PSA | 0.29521 |
| PolarSurfaceArea | 108.37 |
| Druglikeness | -0.093614 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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