(4E)-1-(3-chlorophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]pyrazolidine-3,5-dione
Formula:C18H12N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1-(3-chlorophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]pyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4E)-1-(3-chlorophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]pyrazolidine-3,5-dione |
| MolecularFormula | C18H12N3O4Cl |
| Smiles | [O-][N+](c1cccc(/C=C/C=C(\C(NN2c3cccc(Cl)c3)=O)/C2=O)c1)=O |
| InChI | InChI=1S/C18H12ClN3O4/c19-13-6-3-7-14(11-13)21-18(24)16(17(23)20-21)9-2-5-12-4-1-8-15(10-12)22(25)26/h1-11H,(H,20,23) |
| InChIK | FSUULLGJESJFBJ-UHFFFAOYSA-N |
| TotalMolweight | 369.763 |
| Molweight | 369.763 |
| MonoisotopicMass | 369.051634 |
| CLogP | 1.6846 |
| CLogS | -4.398 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 267.08 |
| Relative PSA | 0.26775 |
| PolarSurfaceArea | 95.23 |
| Druglikeness | -0.81396 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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