2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenoxy]acetonitrile
Formula:C18H12N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenoxy]acetonitrile is a drug-like molecule.
| MolName | 2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenoxy]acetonitrile |
| MolecularFormula | C18H12N4O5 |
| Smiles | N#CCOc(cc1)c(/C=C(/C(NN2c3ccccc3)=O)\C2=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C18H12N4O5/c19-8-9-27-16-7-6-14(22(25)26)10-12(16)11-15-17(23)20-21(18(15)24)13-4-2-1-3-5-13/h1-7,10-11H,9H2,(H,20,23) |
| InChIK | IICZDWXTOUPODF-UHFFFAOYSA-N |
| TotalMolweight | 364.316 |
| Molweight | 364.316 |
| MonoisotopicMass | 364.080771 |
| CLogP | 0.0039001 |
| CLogS | -3.816 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 270.63 |
| Relative PSA | 0.35129 |
| PolarSurfaceArea | 128.25 |
| Druglikeness | -5.543 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenoxy]acetonitrile | 2 - 2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenoxy]acetonitrile
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