2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetamide
Formula:C18H14N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetamide is a drug-like molecule.
| MolName | 2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetamide |
| MolecularFormula | C18H14N4O6 |
| Smiles | NC(COc(c(/C=C(/C(NN1c2ccccc2)=O)\C1=O)ccc1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C18H14N4O6/c19-15(23)10-28-16-11(5-4-8-14(16)22(26)27)9-13-17(24)20-21(18(13)25)12-6-2-1-3-7-12/h1-9H,10H2,(H2,19,23)(H,20,24) |
| InChIK | QFCZQKCWCGKDRN-UHFFFAOYSA-N |
| TotalMolweight | 382.331 |
| Molweight | 382.331 |
| MonoisotopicMass | 382.091336 |
| CLogP | -0.9158 |
| CLogS | -3.219 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 275.19 |
| Relative PSA | 0.39907 |
| PolarSurfaceArea | 147.55 |
| Druglikeness | -0.66243 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetamide | 2 - 2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetamide
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