(4Z)-1-(4-bromophenyl)-4-[(Z)-3-(3-nitrophenyl)prop-2-enylidene]pyrazolidine-3,5-dione
Formula:C18H12N3O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-1-(4-bromophenyl)-4-[(Z)-3-(3-nitrophenyl)prop-2-enylidene]pyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-1-(4-bromophenyl)-4-[(Z)-3-(3-nitrophenyl)prop-2-enylidene]pyrazolidine-3,5-dione |
| MolecularFormula | C18H12N3O4Br |
| Smiles | [O-][N+](c1cccc(/C=C\C=C(\C(NN2c(cc3)ccc3Br)=O)/C2=O)c1)=O |
| InChI | InChI=1S/C18H12BrN3O4/c19-13-7-9-14(10-8-13)21-18(24)16(17(23)20-21)6-2-4-12-3-1-5-15(11-12)22(25)26/h1-11H,(H,20,23) |
| InChIK | YKJUFFCNOPSCOP-UHFFFAOYSA-N |
| TotalMolweight | 414.214 |
| Molweight | 414.214 |
| MonoisotopicMass | 413.001118 |
| CLogP | 1.8038 |
| CLogS | -4.496 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 270.29 |
| Relative PSA | 0.26457 |
| PolarSurfaceArea | 95.23 |
| Druglikeness | -2.6536 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.61538 |
| 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 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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