(E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-bromophenyl)prop-2-en-1-one
Formula:C18H14O3Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-bromophenyl)prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-bromophenyl)prop-2-en-1-one |
| MolecularFormula | C18H14O3Br2 |
| Smiles | O=C(/C=C/c1cc(Br)ccc1)c(cc1OCCCOc1c1)c1Br |
| InChI | InChI=1S/C18H14Br2O3/c19-13-4-1-3-12(9-13)5-6-16(21)14-10-17-18(11-15(14)20)23-8-2-7-22-17/h1,3-6,9-11H,2,7-8H2 |
| InChIK | YKDAAOZZVNEXSI-UHFFFAOYSA-N |
| TotalMolweight | 438.114 |
| Molweight | 438.114 |
| MonoisotopicMass | 435.930967 |
| CLogP | 5.075 |
| CLogS | -5.96 |
| H Acceptors | 3 |
| TotalSurfaceArea | 262.31 |
| Relative PSA | 0.12596 |
| PolarSurfaceArea | 35.53 |
| Druglikeness | -2.1836 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| StereoCon |
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1 - (E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-bromophenyl)prop-2-en-1-one | 2 - (E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-bromophenyl)prop-2-en-1-one
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