2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzonitrile
Formula:C24H16N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzonitrile is a drug-like molecule.
| MolName | 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzonitrile |
| MolecularFormula | C24H16N4O5 |
| Smiles | N#Cc1c(COc(c(/C=C(/C(NN2c3ccccc3)=O)\C2=O)ccc2)c2[N+]([O-])=O)cccc1 |
| InChI | InChI=1S/C24H16N4O5/c25-14-17-7-4-5-8-18(17)15-33-22-16(9-6-12-21(22)28(31)32)13-20-23(29)26-27(24(20)30)19-10-2-1-3-11-19/h1-13H,15H2,(H,26,29) |
| InChIK | AKTGDZULZATANO-UHFFFAOYSA-N |
| TotalMolweight | 440.414 |
| Molweight | 440.414 |
| MonoisotopicMass | 440.112071 |
| CLogP | 1.6057 |
| CLogS | -5.464 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 330.39 |
| Relative PSA | 0.28775 |
| PolarSurfaceArea | 128.25 |
| Druglikeness | -5.543 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzonitrile | 2 - 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzonitrile
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