(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one
Formula:C19H21OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one |
| MolecularFormula | C19H21OBr |
| Smiles | O=C(C1(CC(C2)C3)CC3CC2C1)/C=C/c(cc1)ccc1Br |
| InChI | InChI=1S/C19H21BrO/c20-17-4-1-13(2-5-17)3-6-18(21)19-10-14-7-15(11-19)9-16(8-14)12-19/h1-6,14-16H,7-12H2 |
| InChIK | KTPIUKVFNGQVRL-UHFFFAOYSA-N |
| TotalMolweight | 345.279 |
| Molweight | 345.279 |
| MonoisotopicMass | 344.077576 |
| CLogP | 4.7739 |
| CLogS | -5.435 |
| H Acceptors | 1 |
| TotalSurfaceArea | 226.11 |
| Relative PSA | 0.057671 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -0.72346 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 8 |
| StereoCon |
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