N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]benzamide
Formula:C22H17N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]benzamide is a drug-like molecule.
| MolName | N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]benzamide |
| MolecularFormula | C22H17N5O3S |
| Smiles | O=C([C@@H](C(c1c2cccc1)=NNC2=O)NC(c1ccccc1)=O)N/N=C\c1cccs1 |
| InChI | InChI=1S/C22H17N5O3S/c28-20(14-7-2-1-3-8-14)24-19(22(30)26-23-13-15-9-6-12-31-15)18-16-10-4-5-11-17(16)21(29)27-25-18/h1-13,19H,(H,24,28)(H,26,30)(H,27,29)/t19-/m1/s1 |
| InChIK | YJUUCENXZSUEKB-LJQANCHMSA-N |
| TotalMolweight | 431.475 |
| Molweight | 431.475 |
| MonoisotopicMass | 431.10521 |
| CLogP | 2.9997 |
| CLogS | -5.887 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 323.08 |
| Relative PSA | 0.36177 |
| PolarSurfaceArea | 140.26 |
| Druglikeness | 8.3113 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]benzamide | 2 - N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]benzamide
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