2-[2-bromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetonitrile
Formula:C18H11N4O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[2-bromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetonitrile is a drug-like molecule.
| MolName | 2-[2-bromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetonitrile |
| MolecularFormula | C18H11N4O5Br |
| Smiles | N#CCOc(c([N+]([O-])=O)cc(/C=C(/C(NN1c2ccccc2)=O)\C1=O)c1)c1Br |
| InChI | InChI=1S/C18H11BrN4O5/c19-14-9-11(10-15(23(26)27)16(14)28-7-6-20)8-13-17(24)21-22(18(13)25)12-4-2-1-3-5-12/h1-5,8-10H,7H2,(H,21,24) |
| InChIK | RWQFXVPVCFINEB-UHFFFAOYSA-N |
| TotalMolweight | 443.212 |
| Molweight | 443.212 |
| MonoisotopicMass | 441.991282 |
| CLogP | 0.7291 |
| CLogS | -4.65 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 289.26 |
| Relative PSA | 0.32867 |
| PolarSurfaceArea | 128.25 |
| Druglikeness | -7.333 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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-bromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetonitrile | 2 - 2-[2-bromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetonitrile
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