(E)-3-(3-chlorophenyl)prop-2-enal
Formula:C9H7OCl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-3-(3-chlorophenyl)prop-2-enal is a drug-like molecule.
| MolName | (E)-3-(3-chlorophenyl)prop-2-enal |
| MolecularFormula | C9H7OCl |
| Smiles | O=C/C=C/c1cccc(Cl)c1 |
| InChI | InChI=1S/C9H7ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H |
| InChIK | GTQLBYROWRZDHS-UHFFFAOYSA-N |
| TotalMolweight | 166.607 |
| Molweight | 166.607 |
| MonoisotopicMass | 166.018542 |
| CLogP | 2.2172 |
| CLogS | -2.968 |
| H Acceptors | 1 |
| TotalSurfaceArea | 134.72 |
| Relative PSA | 0.096793 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -5.2373 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 11 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| StereoCon |
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