2-(naphthalen-1-ylamino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
Formula:C20H16N4O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-(naphthalen-1-ylamino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(naphthalen-1-ylamino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide |
| MolecularFormula | C20H16N4O5 |
| Smiles | [O-][N+](c1c(/C=N\NC(CNc2cccc3ccccc23)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C20H16N4O5/c25-20(11-21-16-7-3-5-13-4-1-2-6-15(13)16)23-22-10-14-8-18-19(29-12-28-18)9-17(14)24(26)27/h1-10,21H,11-12H2,(H,23,25) |
| InChIK | HBKAEVLOGRWEAQ-UHFFFAOYSA-N |
| TotalMolweight | 392.37 |
| Molweight | 392.37 |
| MonoisotopicMass | 392.112071 |
| CLogP | 2.8777 |
| CLogS | -6.32 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 290.74 |
| Relative PSA | 0.33669 |
| PolarSurfaceArea | 117.77 |
| Druglikeness | -0.25836 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(naphthalen-1-ylamino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide | 2 - 2-(naphthalen-1-ylamino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
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