2,4,5-trichloro-6-(2-phenyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)pyridine-3-carbonitrile
Formula:C15H10N4Cl3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2,4,5-trichloro-6-(2-phenyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)pyridine-3-carbonitrile is a drug-like molecule.
| MolName | 2,4,5-trichloro-6-(2-phenyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)pyridine-3-carbonitrile |
| MolecularFormula | C15H10N4Cl3 |
| Smiles | N#Cc(c(Cl)nc([N+]1=C(c2ccccc2)NCC1)c1Cl)c1Cl |
| InChI | InChI=1S/C15H9Cl3N4/c16-11-10(8-19)13(18)21-15(12(11)17)22-7-6-20-14(22)9-4-2-1-3-5-9/h1-5H,6-7H2/p+1 |
| InChIK | BJSGGWRVBQEYIN-UHFFFAOYSA-O |
| TotalMolweight | 352.631 |
| Molweight | 352.631 |
| MonoisotopicMass | 350.997102 |
| CLogP | 3.491 |
| CLogS | -5.698 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 238.24 |
| Relative PSA | 0.12924 |
| PolarSurfaceArea | 51.72 |
| Druglikeness | -4.4462 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | tert. immonium; polyhalo aromatic ring |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2,4,5-trichloro-6-(2-phenyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)pyridine-3-carbonitrile | 2 - 2,4,5-trichloro-6-(2-phenyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)pyridine-3-carbonitrile
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