(E)-3-(3-bromophenyl)-1-(3-phenyloxiran-2-yl)prop-2-en-1-one
Formula:C17H13O2Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-bromophenyl)-1-(3-phenyloxiran-2-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(3-bromophenyl)-1-(3-phenyloxiran-2-yl)prop-2-en-1-one |
| MolecularFormula | C17H13O2Br |
| Smiles | O=C(C1OC1c1ccccc1)/C=C/c1cccc(Br)c1 |
| InChI | InChI=1S/C17H13BrO2/c18-14-8-4-5-12(11-14)9-10-15(19)17-16(20-17)13-6-2-1-3-7-13/h1-11,16-17H |
| InChIK | BCXMKRRLMSEDPV-UHFFFAOYSA-N |
| TotalMolweight | 329.192 |
| Molweight | 329.192 |
| MonoisotopicMass | 328.009891 |
| CLogP | 3.6025 |
| CLogS | -4.219 |
| H Acceptors | 2 |
| TotalSurfaceArea | 225.05 |
| Relative PSA | 0.13637 |
| PolarSurfaceArea | 29.6 |
| Druglikeness | -0.60177 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | oxiran/aziridine |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon | unknown chirality |
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