(2Z)-2-benzylidene-7-pyridin-1-ium-1-yl-3,4,5,6-tetrahydroazepine
Formula:C18H19N2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-2-benzylidene-7-pyridin-1-ium-1-yl-3,4,5,6-tetrahydroazepine is a drug-like molecule.
| MolName | (2Z)-2-benzylidene-7-pyridin-1-ium-1-yl-3,4,5,6-tetrahydroazepine |
| MolecularFormula | C18H19N2 |
| Smiles | C(CCC([n+]1ccccc1)=N1)C/C1=C/c1ccccc1 |
| InChI | InChI=1S/C18H19N2/c1-3-9-16(10-4-1)15-17-11-5-6-12-18(19-17)20-13-7-2-8-14-20/h1-4,7-10,13-15H,5-6,11-12H2/q+1 |
| InChIK | OFXAIEQPEVODMP-UHFFFAOYSA-N |
| TotalMolweight | 263.363 |
| Molweight | 263.363 |
| MonoisotopicMass | 263.154823 |
| CLogP | 0.2058 |
| CLogS | -3.864 |
| H Acceptors | 2 |
| TotalSurfaceArea | 219.54 |
| Relative PSA | 0.065 |
| PolarSurfaceArea | 16.24 |
| Druglikeness | -5.0825 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (2Z)-2-benzylidene-7-pyridin-1-ium-1-yl-3,4,5,6-tetrahydroazepine | 2 - (2Z)-2-benzylidene-7-pyridin-1-ium-1-yl-3,4,5,6-tetrahydroazepine
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