5-bromo-4-[(2E)-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]hydrazinyl]-1H-pyridazin-6-one
Formula:C22H17N4O2Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-bromo-4-[(2E)-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]hydrazinyl]-1H-pyridazin-6-one is a drug-like molecule.
| MolName | 5-bromo-4-[(2E)-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]hydrazinyl]-1H-pyridazin-6-one |
| MolecularFormula | C22H17N4O2Br |
| Smiles | O=C1NN=CC(N/N=C/c(c2ccccc2cc2)c2OCc2ccccc2)=C1Br |
| InChI | InChI=1S/C22H17BrN4O2/c23-21-19(13-25-27-22(21)28)26-24-12-18-17-9-5-4-8-16(17)10-11-20(18)29-14-15-6-2-1-3-7-15/h1-13H,14H2,(H2,26,27,28) |
| InChIK | ZBLIITKZFXILAH-UHFFFAOYSA-N |
| TotalMolweight | 449.307 |
| Molweight | 449.307 |
| MonoisotopicMass | 448.053487 |
| CLogP | 4.3063 |
| CLogS | -6.964 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 309.62 |
| Relative PSA | 0.22279 |
| PolarSurfaceArea | 75.08 |
| Druglikeness | -3.5342 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; 2-halo-enone |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 5-bromo-4-[(2E)-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]hydrazinyl]-1H-pyridazin-6-one | 2 - 5-bromo-4-[(2E)-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]hydrazinyl]-1H-pyridazin-6-one
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