(1E)-1-[(4-chlorophenyl)methylidene]pyrazolidin-1-ium-3-one
Formula:C10H10N2OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1E)-1-[(4-chlorophenyl)methylidene]pyrazolidin-1-ium-3-one is a drug-like molecule.
| MolName | (1E)-1-[(4-chlorophenyl)methylidene]pyrazolidin-1-ium-3-one |
| MolecularFormula | C10H10N2OCl |
| Smiles | O=C(CC1)N/[N+]1=C/c(cc1)ccc1Cl |
| InChI | InChI=1S/C10H9ClN2O/c11-9-3-1-8(2-4-9)7-13-6-5-10(14)12-13/h1-4,7H,5-6H2/p+1 |
| InChIK | BQQZODRIJDCCPY-UHFFFAOYSA-O |
| TotalMolweight | 209.655 |
| Molweight | 209.655 |
| MonoisotopicMass | 209.048165 |
| CLogP | 0.5309 |
| CLogS | -0.865 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 146.71 |
| Relative PSA | 0.13155 |
| PolarSurfaceArea | 32.11 |
| Druglikeness | -0.2 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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