(2E)-2-benzylidene-4-hydroxy-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide
Formula:C18H17N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-benzylidene-4-hydroxy-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide is a drug-like molecule.
| MolName | (2E)-2-benzylidene-4-hydroxy-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide |
| MolecularFormula | C18H17N3O4 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(/C(/CCO)=C/c2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C18H17N3O4/c22-11-10-16(12-14-4-2-1-3-5-14)18(23)20-19-13-15-6-8-17(9-7-15)21(24)25/h1-9,12-13,22H,10-11H2,(H,20,23) |
| InChIK | XPKGGEHXWXHRPJ-UHFFFAOYSA-N |
| TotalMolweight | 339.35 |
| Molweight | 339.35 |
| MonoisotopicMass | 339.121907 |
| CLogP | 2.7433 |
| CLogS | -4.438 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 269.24 |
| Relative PSA | 0.29539 |
| PolarSurfaceArea | 107.51 |
| Druglikeness | -1.39 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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