(E)-1-(1-adamantyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
Formula:C20H22O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-1-(1-adamantyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(1-adamantyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one |
| MolecularFormula | C20H22O3 |
| Smiles | O=C(C1(CC(C2)C3)CC3CC2C1)/C=C/c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C20H22O3/c21-19(4-2-13-1-3-17-18(8-13)23-12-22-17)20-9-14-5-15(10-20)7-16(6-14)11-20/h1-4,8,14-16H,5-7,9-12H2 |
| InChIK | IYRBLHGGKOIRPM-UHFFFAOYSA-N |
| TotalMolweight | 310.392 |
| Molweight | 310.392 |
| MonoisotopicMass | 310.156895 |
| CLogP | 4.1601 |
| CLogS | -5.312 |
| H Acceptors | 3 |
| TotalSurfaceArea | 227.74 |
| Relative PSA | 0.14508 |
| PolarSurfaceArea | 35.53 |
| Druglikeness | 1.0305 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 6 |
| StereoCon |
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