(4Z)-4-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C27H19N3O5
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(4Z)-4-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C27H19N3O5 |
| Smiles | [O-][N+](c(cccc1/C=C(/C(NN2c3ccccc3)=O)\C2=O)c1OCc1cccc2ccccc12)=O |
| InChI | InChI=1S/C27H19N3O5/c31-26-23(27(32)29(28-26)21-12-2-1-3-13-21)16-19-10-7-15-24(30(33)34)25(19)35-17-20-11-6-9-18-8-4-5-14-22(18)20/h1-16H,17H2,(H,28,31) |
| InChIK | AIQVTEGRTOHAKR-UHFFFAOYSA-N |
| TotalMolweight | 465.464 |
| Molweight | 465.464 |
| MonoisotopicMass | 465.132472 |
| CLogP | 2.9645 |
| CLogS | -6.297 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 343.28 |
| Relative PSA | 0.23744 |
| PolarSurfaceArea | 104.46 |
| Druglikeness | -1.263 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-4-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4Z)-4-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
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