2-(4-bromophenoxy)ethyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
Formula:C21H22NO6BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(4-bromophenoxy)ethyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is a drug-like molecule.
| MolName | 2-(4-bromophenoxy)ethyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate |
| MolecularFormula | C21H22NO6BrS |
| Smiles | O=C(/C=C/c(cc1)ccc1S(N1CCOCC1)(=O)=O)OCCOc(cc1)ccc1Br |
| InChI | InChI=1S/C21H22BrNO6S/c22-18-4-6-19(7-5-18)28-15-16-29-21(24)10-3-17-1-8-20(9-2-17)30(25,26)23-11-13-27-14-12-23/h1-10H,11-16H2 |
| InChIK | OVNVACRMZXGLQK-UHFFFAOYSA-N |
| TotalMolweight | 496.377 |
| Molweight | 496.377 |
| MonoisotopicMass | 495.03512 |
| CLogP | 3.0948 |
| CLogS | -3.417 |
| H Acceptors | 7 |
| TotalSurfaceArea | 333.84 |
| Relative PSA | 0.22517 |
| PolarSurfaceArea | 90.52 |
| Druglikeness | -8.1243 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 7 |
| Amides | 1 |
| StereoCon |
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