[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate
Formula:C23H14N4O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate is not a drug-like molecule.
| MolName | [2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate |
| MolecularFormula | C23H14N4O8 |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc(c(/C=C(/C(NN1c2ccccc2)=O)\C1=O)ccc1)c1[N+]([O-])=O)=O)=O |
| InChI | InChI=1S/C23H14N4O8/c28-21-18(22(29)25(24-21)16-6-2-1-3-7-16)13-15-5-4-8-19(27(33)34)20(15)35-23(30)14-9-11-17(12-10-14)26(31)32/h1-13H,(H,24,28) |
| InChIK | LMIAXAROFQIHEH-UHFFFAOYSA-N |
| TotalMolweight | 474.384 |
| Molweight | 474.384 |
| MonoisotopicMass | 474.081166 |
| CLogP | 0.9309 |
| CLogS | -5.28 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 336.34 |
| Relative PSA | 0.37156 |
| PolarSurfaceArea | 167.35 |
| Druglikeness | -1.1717 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate | 2 - [2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate
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