(E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one
Formula:C18H21NO
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one |
| MolecularFormula | C18H21NO |
| Smiles | O=C(C1(CC(C2)C3)CC3CC2C1)/C=C/c1cnccc1 |
| InChI | InChI=1S/C18H21NO/c20-17(4-3-13-2-1-5-19-12-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,12,14-16H,6-11H2 |
| InChIK | KGUFQIMIYFOJOF-UHFFFAOYSA-N |
| TotalMolweight | 267.371 |
| Molweight | 267.371 |
| MonoisotopicMass | 267.162314 |
| CLogP | 3.0478 |
| CLogS | -3.806 |
| H Acceptors | 2 |
| TotalSurfaceArea | 206.24 |
| Relative PSA | 0.11642 |
| PolarSurfaceArea | 29.96 |
| Druglikeness | 1.2186 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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