4-[(Z)-2-bromo-3-phenylprop-2-enyl]piperazine-1-carbaldehyde
Formula:C14H17N2OBr
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
4-[(Z)-2-bromo-3-phenylprop-2-enyl]piperazine-1-carbaldehyde is a drug-like molecule.
| MolName | 4-[(Z)-2-bromo-3-phenylprop-2-enyl]piperazine-1-carbaldehyde |
| MolecularFormula | C14H17N2OBr |
| Smiles | O=CN1CCN(C/C(/Br)=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C14H17BrN2O/c15-14(10-13-4-2-1-3-5-13)11-16-6-8-17(12-18)9-7-16/h1-5,10,12H,6-9,11H2 |
| InChIK | TTYRTAXSEAISPA-UHFFFAOYSA-N |
| TotalMolweight | 309.206 |
| Molweight | 309.206 |
| MonoisotopicMass | 308.052424 |
| CLogP | 2.4006 |
| CLogS | -2.5 |
| H Acceptors | 3 |
| TotalSurfaceArea | 212.04 |
| Relative PSA | 0.094982 |
| PolarSurfaceArea | 23.55 |
| Druglikeness | -0.38222 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72222 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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