[(E)-3-phenylprop-2-enyl] 3-(aziridin-1-yl)propanoate
Formula:C14H17NO2
Mutagenic:low
Tumorigenic:low
Reproductive Effective:high
[(E)-3-phenylprop-2-enyl] 3-(aziridin-1-yl)propanoate is a drug-like molecule.
| MolName | [(E)-3-phenylprop-2-enyl] 3-(aziridin-1-yl)propanoate |
| MolecularFormula | C14H17NO2 |
| Smiles | O=C(CCN1CC1)OC/C=C/c1ccccc1 |
| InChI | InChI=1S/C14H17NO2/c16-14(8-9-15-10-11-15)17-12-4-7-13-5-2-1-3-6-13/h1-7H,8-12H2 |
| InChIK | RSXZHIIMNHPJJM-UHFFFAOYSA-N |
| TotalMolweight | 231.294 |
| Molweight | 231.294 |
| MonoisotopicMass | 231.125929 |
| CLogP | 2.163 |
| CLogS | -1.966 |
| H Acceptors | 3 |
| TotalSurfaceArea | 191.11 |
| Relative PSA | 0.12867 |
| PolarSurfaceArea | 29.31 |
| Druglikeness | 1.3021 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | oxiran/aziridine |
| Shape Index | 0.76471 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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