N-(3-bromophenyl)-N'-[(Z)-(4-nitrophenyl)methylideneamino]butanediamide
Formula:C17H15N4O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(3-bromophenyl)-N'-[(Z)-(4-nitrophenyl)methylideneamino]butanediamide is a drug-like molecule.
| MolName | N-(3-bromophenyl)-N'-[(Z)-(4-nitrophenyl)methylideneamino]butanediamide |
| MolecularFormula | C17H15N4O4Br |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CCC(Nc2cccc(Br)c2)=O)=O)cc1)=O |
| InChI | InChI=1S/C17H15BrN4O4/c18-13-2-1-3-14(10-13)20-16(23)8-9-17(24)21-19-11-12-4-6-15(7-5-12)22(25)26/h1-7,10-11H,8-9H2,(H,20,23)(H,21,24) |
| InChIK | ODJPHRXXOZOJGQ-UHFFFAOYSA-N |
| TotalMolweight | 419.234 |
| Molweight | 419.234 |
| MonoisotopicMass | 418.027667 |
| CLogP | 2.8563 |
| CLogS | -5.359 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 286.02 |
| Relative PSA | 0.31791 |
| PolarSurfaceArea | 116.38 |
| Druglikeness | -3.3004 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-(3-bromophenyl)-N'-[(Z)-(4-nitrophenyl)methylideneamino]butanediamide | 2 - N-(3-bromophenyl)-N'-[(Z)-(4-nitrophenyl)methylideneamino]butanediamide
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