(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-bromophenyl)prop-2-en-1-one
Formula:C16H10O3Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-bromophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-bromophenyl)prop-2-en-1-one |
| MolecularFormula | C16H10O3Br2 |
| Smiles | O=C(/C=C/c(cc1OCOc1c1)c1Br)c(cc1)ccc1Br |
| InChI | InChI=1S/C16H10Br2O3/c17-12-4-1-10(2-5-12)14(19)6-3-11-7-15-16(8-13(11)18)21-9-20-15/h1-8H,9H2 |
| InChIK | VAFHHFAXOAINMC-UHFFFAOYSA-N |
| TotalMolweight | 410.06 |
| Molweight | 410.06 |
| MonoisotopicMass | 407.899667 |
| CLogP | 4.8656 |
| CLogS | -6.219 |
| H Acceptors | 3 |
| TotalSurfaceArea | 234.79 |
| Relative PSA | 0.14072 |
| PolarSurfaceArea | 35.53 |
| Druglikeness | -1.7325 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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