2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetamide
Formula:C18H13N4O6Br
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetamide is a drug-like molecule.
| MolName | 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetamide |
| MolecularFormula | C18H13N4O6Br |
| Smiles | NC(COc(c(/C=C(/C(NN1c2ccccc2)=O)\C1=O)cc(Br)c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C18H13BrN4O6/c19-11-6-10(16(29-9-15(20)24)14(8-11)23(27)28)7-13-17(25)21-22(18(13)26)12-4-2-1-3-5-12/h1-8H,9H2,(H2,20,24)(H,21,25) |
| InChIK | YXGSKGXCVXVBJI-UHFFFAOYSA-N |
| TotalMolweight | 461.227 |
| Molweight | 461.227 |
| MonoisotopicMass | 460.001847 |
| CLogP | -0.1906 |
| CLogS | -4.053 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 293.82 |
| Relative PSA | 0.37377 |
| PolarSurfaceArea | 147.55 |
| Druglikeness | -2.4524 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| 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-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetamide | 2 - 2-[4-bromo-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetamide
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