(E)-1-(1-adamantyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
Formula:C17H19NO4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-1-(1-adamantyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(1-adamantyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one |
| MolecularFormula | C17H19NO4 |
| Smiles | [O-][N+](c1ccc(/C=C/C(C2(CC(C3)C4)CC4CC3C2)=O)o1)=O |
| InChI | InChI=1S/C17H19NO4/c19-15(3-1-14-2-4-16(22-14)18(20)21)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2 |
| InChIK | XLYAWKRZXMDVPL-UHFFFAOYSA-N |
| TotalMolweight | 301.341 |
| Molweight | 301.341 |
| MonoisotopicMass | 301.131409 |
| CLogP | 2.6672 |
| CLogS | -5.268 |
| H Acceptors | 5 |
| TotalSurfaceArea | 220.84 |
| Relative PSA | 0.26069 |
| PolarSurfaceArea | 76.03 |
| Druglikeness | -1.5949 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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