3-benzyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
Formula:C23H17N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-benzyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide is a drug-like molecule.
| MolName | 3-benzyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide |
| MolecularFormula | C23H17N5O4 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(C(c2c3cccc2)=NN(Cc2ccccc2)C3=O)=O)cc1)=O |
| InChI | InChI=1S/C23H17N5O4/c29-22(25-24-14-16-10-12-18(13-11-16)28(31)32)21-19-8-4-5-9-20(19)23(30)27(26-21)15-17-6-2-1-3-7-17/h1-14H,15H2,(H,25,29) |
| InChIK | POYXVMWLRDRWJE-UHFFFAOYSA-N |
| TotalMolweight | 427.419 |
| Molweight | 427.419 |
| MonoisotopicMass | 427.128055 |
| CLogP | 2.7605 |
| CLogS | -5.84 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 321.7 |
| Relative PSA | 0.29385 |
| PolarSurfaceArea | 119.95 |
| Druglikeness | 2.3383 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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