[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
Formula:C21H23O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is a drug-like molecule.
| MolName | [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate |
| MolecularFormula | C21H23O3Cl |
| Smiles | O=C(COC(/C=C/c(cc1)ccc1Cl)=O)C1(CC(C2)C3)CC3CC2C1 |
| InChI | InChI=1S/C21H23ClO3/c22-18-4-1-14(2-5-18)3-6-20(24)25-13-19(23)21-10-15-7-16(11-21)9-17(8-15)12-21/h1-6,15-17H,7-13H2 |
| InChIK | RIMAAAGRKDLBLI-UHFFFAOYSA-N |
| TotalMolweight | 358.864 |
| Molweight | 358.864 |
| MonoisotopicMass | 358.133572 |
| CLogP | 4.2126 |
| CLogS | -5.24 |
| H Acceptors | 3 |
| TotalSurfaceArea | 264.41 |
| Relative PSA | 0.13645 |
| PolarSurfaceArea | 43.37 |
| Druglikeness | 0.2692 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 8 |
| StereoCon |
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