[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate
Formula:C23H15N2O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate is a drug-like molecule.
| MolName | [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate |
| MolecularFormula | C23H15N2O4Br |
| Smiles | O=C(c1ccccc1)Oc(cc1)c(/C=C(\C(NN2c3ccccc3)=O)/C2=O)cc1Br |
| InChI | InChI=1S/C23H15BrN2O4/c24-17-11-12-20(30-23(29)15-7-3-1-4-8-15)16(13-17)14-19-21(27)25-26(22(19)28)18-9-5-2-6-10-18/h1-14H,(H,25,27) |
| InChIK | PHVLBZKSANLERU-UHFFFAOYSA-N |
| TotalMolweight | 463.286 |
| Molweight | 463.286 |
| MonoisotopicMass | 462.021519 |
| CLogP | 3.4993 |
| CLogS | -5.194 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 307.63 |
| Relative PSA | 0.20846 |
| PolarSurfaceArea | 75.71 |
| Druglikeness | 2.0727 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate | 2 - [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate
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