(E)-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-nitrophenyl)prop-2-enamide
Formula:C17H12N4O5
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C17H12N4O5 |
| Smiles | [O-][N+](c1ccc(/C=C/C(Nc(cccc2C(NN3)=O)c2C3=O)=O)cc1)=O |
| InChI | InChI=1S/C17H12N4O5/c22-14(9-6-10-4-7-11(8-5-10)21(25)26)18-13-3-1-2-12-15(13)17(24)20-19-16(12)23/h1-9H,(H,18,22)(H,19,23)(H,20,24) |
| InChIK | ASHQMYGWMFIHSU-UHFFFAOYSA-N |
| TotalMolweight | 352.305 |
| Molweight | 352.305 |
| MonoisotopicMass | 352.080771 |
| CLogP | -0.0039 |
| CLogS | -4.566 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 257.32 |
| Relative PSA | 0.40386 |
| PolarSurfaceArea | 133.12 |
| Druglikeness | -4.0815 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-nitrophenyl)prop-2-enamide | 2 - (E)-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-nitrophenyl)prop-2-enamide
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