[2-(benzhydrylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
Formula:C22H18NO4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is a drug-like molecule.
| MolName | [2-(benzhydrylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate |
| MolecularFormula | C22H18NO4Br |
| Smiles | O=C(COC(/C=C/c(o1)ccc1Br)=O)NC(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C22H18BrNO4/c23-19-13-11-18(28-19)12-14-21(26)27-15-20(25)24-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,22H,15H2,(H,24,25) |
| InChIK | BRFGDXYUWMBKHK-UHFFFAOYSA-N |
| TotalMolweight | 440.292 |
| Molweight | 440.292 |
| MonoisotopicMass | 439.04192 |
| CLogP | 4.1307 |
| CLogS | -4.756 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 310.82 |
| Relative PSA | 0.19835 |
| PolarSurfaceArea | 68.54 |
| Druglikeness | -1.405 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| Amides | 1 |
| StereoCon |
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