[1-[[4-(nitrosomethylidene)pyridin-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone
Formula:C20H18N3O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[1-[[4-(nitrosomethylidene)pyridin-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone is a drug-like molecule.
| MolName | [1-[[4-(nitrosomethylidene)pyridin-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone |
| MolecularFormula | C20H18N3O3 |
| Smiles | O=C(c1ccccc1)c1ccc[n+](COCN(C=C2)C=CC2=CN=O)c1 |
| InChI | InChI=1S/C20H18N3O3/c24-20(18-5-2-1-3-6-18)19-7-4-10-23(14-19)16-26-15-22-11-8-17(9-12-22)13-21-25/h1-14H,15-16H2/q+1 |
| InChIK | KWJDPAQSRBANFV-UHFFFAOYSA-N |
| TotalMolweight | 348.381 |
| Molweight | 348.381 |
| MonoisotopicMass | 348.134817 |
| CLogP | -2.4758 |
| CLogS | -4.074 |
| H Acceptors | 6 |
| TotalSurfaceArea | 277.9 |
| Relative PSA | 0.19395 |
| PolarSurfaceArea | 62.85 |
| Druglikeness | -0.62245 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | nitroso |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [1-[[4-(nitrosomethylidene)pyridin-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone | 2 - [1-[[4-(nitrosomethylidene)pyridin-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone
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