2-[(Z)-2-chloro-2-phenylethenyl]-3H-isoindol-2-ium-1-amine
Formula:C16H14N2Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-2-chloro-2-phenylethenyl]-3H-isoindol-2-ium-1-amine is a drug-like molecule.
| MolName | 2-[(Z)-2-chloro-2-phenylethenyl]-3H-isoindol-2-ium-1-amine |
| MolecularFormula | C16H14N2Cl |
| Smiles | NC(c1c(C2)cccc1)=[N+]2/C=C(/c1ccccc1)\Cl |
| InChI | InChI=1S/C16H13ClN2/c17-15(12-6-2-1-3-7-12)11-19-10-13-8-4-5-9-14(13)16(19)18/h1-9,11,18H,10H2/p+1 |
| InChIK | UZRNCDKQUNXBGM-UHFFFAOYSA-O |
| TotalMolweight | 269.754 |
| Molweight | 269.754 |
| MonoisotopicMass | 269.08455 |
| CLogP | 1.7484 |
| CLogS | -2.569 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 194.94 |
| Relative PSA | 0.051657 |
| PolarSurfaceArea | 29.03 |
| Druglikeness | -1.444 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride; tert. immonium |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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