(E)-1-(1-adamantyl)-3-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
Formula:C19H21O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(1-adamantyl)-3-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(1-adamantyl)-3-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one |
| MolecularFormula | C19H21O2Br |
| Smiles | Oc(cc1)c(/C=C/C(C2(CC(C3)C4)CC4CC3C2)=O)cc1Br |
| InChI | InChI=1S/C19H21BrO2/c20-16-2-3-17(21)15(8-16)1-4-18(22)19-9-12-5-13(10-19)7-14(6-12)11-19/h1-4,8,12-14,21H,5-7,9-11H2 |
| InChIK | PCLIEPCAZOHHRN-UHFFFAOYSA-N |
| TotalMolweight | 361.278 |
| Molweight | 361.278 |
| MonoisotopicMass | 360.072491 |
| CLogP | 4.4282 |
| CLogS | -5.139 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 232.46 |
| Relative PSA | 0.11245 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | -0.70107 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| StereoCon |
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