(1E)-1-(pyridin-4-ylmethylidene)pyrazolidin-1-ium-3-one
Formula:C9H10N3O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1E)-1-(pyridin-4-ylmethylidene)pyrazolidin-1-ium-3-one is a drug-like molecule.
| MolName | (1E)-1-(pyridin-4-ylmethylidene)pyrazolidin-1-ium-3-one |
| MolecularFormula | C9H10N3O |
| Smiles | O=C(CC1)N/[N+]1=C/c1ccncc1 |
| InChI | InChI=1S/C9H9N3O/c13-9-3-6-12(11-9)7-8-1-4-10-5-2-8/h1-2,4-5,7H,3,6H2/p+1 |
| InChIK | NCEHSCFLZFRLGW-UHFFFAOYSA-O |
| TotalMolweight | 176.198 |
| Molweight | 176.198 |
| MonoisotopicMass | 176.082387 |
| CLogP | -1.076 |
| CLogS | 0.666 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 130.05 |
| Relative PSA | 0.23276 |
| PolarSurfaceArea | 45 |
| Druglikeness | -0.30507 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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