[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
Formula:C15H12NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is a drug-like molecule.
| MolName | [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate |
| MolecularFormula | C15H12NO3Br |
| Smiles | O=C(COC(/C=C/c1cccc(Br)c1)=O)c1ccc[nH]1 |
| InChI | InChI=1S/C15H12BrNO3/c16-12-4-1-3-11(9-12)6-7-15(19)20-10-14(18)13-5-2-8-17-13/h1-9,17H,10H2 |
| InChIK | VUCSQFZMNPQXEF-UHFFFAOYSA-N |
| TotalMolweight | 334.168 |
| Molweight | 334.168 |
| MonoisotopicMass | 333.000055 |
| CLogP | 2.3634 |
| CLogS | -3.625 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 226.98 |
| Relative PSA | 0.22059 |
| PolarSurfaceArea | 59.16 |
| Druglikeness | -0.66786 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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