1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(nitrosomethylidene)pyridin-1-yl]ethanone
Formula:C17H17N3O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(nitrosomethylidene)pyridin-1-yl]ethanone is a drug-like molecule.
| MolName | 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(nitrosomethylidene)pyridin-1-yl]ethanone |
| MolecularFormula | C17H17N3O2 |
| Smiles | O=C(CN(C=C1)C=CC1=CN=O)N(CC1)Cc2c1cccc2 |
| InChI | InChI=1S/C17H17N3O2/c21-17(13-19-8-5-14(6-9-19)11-18-22)20-10-7-15-3-1-2-4-16(15)12-20/h1-6,8-9,11H,7,10,12-13H2 |
| InChIK | UDBLYFJOBXUKDN-UHFFFAOYSA-N |
| TotalMolweight | 295.341 |
| Molweight | 295.341 |
| MonoisotopicMass | 295.132077 |
| CLogP | 0.312 |
| CLogS | -2.268 |
| H Acceptors | 5 |
| TotalSurfaceArea | 235.16 |
| Relative PSA | 0.19004 |
| PolarSurfaceArea | 52.98 |
| Druglikeness | 2.8252 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | nitroso |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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