N'-[(Z)-naphthalen-1-ylmethylideneamino]-N-(3-nitrophenyl)butanediamide
Formula:C21H18N4O4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N'-[(Z)-naphthalen-1-ylmethylideneamino]-N-(3-nitrophenyl)butanediamide is a drug-like molecule.
| MolName | N'-[(Z)-naphthalen-1-ylmethylideneamino]-N-(3-nitrophenyl)butanediamide |
| MolecularFormula | C21H18N4O4 |
| Smiles | [O-][N+](c1cc(NC(CCC(N/N=C\c2cccc3ccccc23)=O)=O)ccc1)=O |
| InChI | InChI=1S/C21H18N4O4/c26-20(23-17-8-4-9-18(13-17)25(28)29)11-12-21(27)24-22-14-16-7-3-6-15-5-1-2-10-19(15)16/h1-10,13-14H,11-12H2,(H,23,26)(H,24,27) |
| InChIK | ZFKPYHZRXATZFB-UHFFFAOYSA-N |
| TotalMolweight | 390.398 |
| Molweight | 390.398 |
| MonoisotopicMass | 390.132806 |
| CLogP | 3.3255 |
| CLogS | -6.131 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 301.99 |
| Relative PSA | 0.3011 |
| PolarSurfaceArea | 116.38 |
| Druglikeness | -1.5104 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N'-[(Z)-naphthalen-1-ylmethylideneamino]-N-(3-nitrophenyl)butanediamide | 2 - N'-[(Z)-naphthalen-1-ylmethylideneamino]-N-(3-nitrophenyl)butanediamide
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