(4Z)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C23H17N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C23H17N3O5 |
| Smiles | [O-][N+](c1cc(COc2ccc(/C=C(/C(NN3c4ccccc4)=O)\C3=O)cc2)ccc1)=O |
| InChI | InChI=1S/C23H17N3O5/c27-22-21(23(28)25(24-22)18-6-2-1-3-7-18)14-16-9-11-20(12-10-16)31-15-17-5-4-8-19(13-17)26(29)30/h1-14H,15H2,(H,24,27) |
| InChIK | CVNSVYHMRISBBP-UHFFFAOYSA-N |
| TotalMolweight | 415.404 |
| Molweight | 415.404 |
| MonoisotopicMass | 415.116822 |
| CLogP | 1.7701 |
| CLogS | -4.691 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 308.68 |
| Relative PSA | 0.26406 |
| PolarSurfaceArea | 104.46 |
| Druglikeness | -1.263 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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