[(E)-3-phenylprop-2-enyl] N-(3-bromopropanoyl)carbamate
Formula:C13H14NO3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[(E)-3-phenylprop-2-enyl] N-(3-bromopropanoyl)carbamate is a drug-like molecule.
| MolName | [(E)-3-phenylprop-2-enyl] N-(3-bromopropanoyl)carbamate |
| MolecularFormula | C13H14NO3Br |
| Smiles | O=C(CCBr)NC(OC/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C13H14BrNO3/c14-9-8-12(16)15-13(17)18-10-4-7-11-5-2-1-3-6-11/h1-7H,8-10H2,(H,15,16,17) |
| InChIK | ZSBXOUAABHHVRT-UHFFFAOYSA-N |
| TotalMolweight | 312.162 |
| Molweight | 312.162 |
| MonoisotopicMass | 311.015705 |
| CLogP | 2.9085 |
| CLogS | -3.701 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 216.63 |
| Relative PSA | 0.21945 |
| PolarSurfaceArea | 55.4 |
| Druglikeness | -21.494 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.77778 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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