(1E)-1-[(3,4-dichlorophenyl)methylidene]pyrazolidin-1-ium-3-one
Formula:C10H9N2OCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1E)-1-[(3,4-dichlorophenyl)methylidene]pyrazolidin-1-ium-3-one is a drug-like molecule.
| MolName | (1E)-1-[(3,4-dichlorophenyl)methylidene]pyrazolidin-1-ium-3-one |
| MolecularFormula | C10H9N2OCl2 |
| Smiles | O=C(CC1)N/[N+]1=C/c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C10H8Cl2N2O/c11-8-2-1-7(5-9(8)12)6-14-4-3-10(15)13-14/h1-2,5-6H,3-4H2/p+1 |
| InChIK | LMPZWYJEHZUASK-UHFFFAOYSA-O |
| TotalMolweight | 244.1 |
| Molweight | 244.1 |
| MonoisotopicMass | 243.009192 |
| CLogP | 1.1369 |
| CLogS | -1.601 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 162.13 |
| Relative PSA | 0.11904 |
| PolarSurfaceArea | 32.11 |
| Druglikeness | -0.2 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| StereoCon |
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