(2-chloropyridin-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Formula:C19H21N3OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2-chloropyridin-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.
| MolName | (2-chloropyridin-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
| MolecularFormula | C19H21N3OCl |
| Smiles | O=C(c1cccnc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C19H20ClN3O/c20-18-17(9-4-10-21-18)19(24)23-14-12-22(13-15-23)11-5-8-16-6-2-1-3-7-16/h1-10H,11-15H2/p+1 |
| InChIK | SQAXDCPMJDUXNH-UHFFFAOYSA-O |
| TotalMolweight | 342.849 |
| Molweight | 342.849 |
| MonoisotopicMass | 342.137314 |
| CLogP | 1.2154 |
| CLogS | -2.372 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 281.39 |
| Relative PSA | 0.16045 |
| PolarSurfaceArea | 37.64 |
| Druglikeness | 2.9905 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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