(E)-4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoate
Formula:C14H14N2O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoate |
| MolecularFormula | C14H14N2O3Cl |
| Smiles | [O-]C(/C=C/C(N(CC1)CCN1c1cccc(Cl)c1)=O)=O |
| InChI | InChI=1S/C14H15ClN2O3/c15-11-2-1-3-12(10-11)16-6-8-17(9-7-16)13(18)4-5-14(19)20/h1-5,10H,6-9H2,(H,19,20)/p-1 |
| InChIK | BAXRFTMJNIARKZ-UHFFFAOYSA-M |
| TotalMolweight | 293.729 |
| Molweight | 293.729 |
| MonoisotopicMass | 293.069295 |
| CLogP | -0.595 |
| CLogS | -2.026 |
| H Acceptors | 5 |
| TotalSurfaceArea | 220.35 |
| Relative PSA | 0.21538 |
| PolarSurfaceArea | 63.68 |
| Druglikeness | 5.5574 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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