2-(1-adamantyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
Formula:C17H21N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-(1-adamantyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1-adamantyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide |
| MolecularFormula | C17H21N3O4 |
| Smiles | [O-][N+](c1ccc(/C=N/NC(CC2(CC(C3)C4)CC4CC3C2)=O)o1)=O |
| InChI | InChI=1S/C17H21N3O4/c21-15(19-18-10-14-1-2-16(24-14)20(22)23)9-17-6-11-3-12(7-17)5-13(4-11)8-17/h1-2,10-13H,3-9H2,(H,19,21) |
| InChIK | YWJYXUHJLTXSFM-UHFFFAOYSA-N |
| TotalMolweight | 331.371 |
| Molweight | 331.371 |
| MonoisotopicMass | 331.153207 |
| CLogP | 2.7278 |
| CLogS | -5.643 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 244.32 |
| Relative PSA | 0.32965 |
| PolarSurfaceArea | 100.42 |
| Druglikeness | 3.3225 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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