(1E)-1-benzylidenepyrazolidin-1-ium-3-one
Formula:C10H11N2O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1E)-1-benzylidenepyrazolidin-1-ium-3-one is a drug-like molecule.
| MolName | (1E)-1-benzylidenepyrazolidin-1-ium-3-one |
| MolecularFormula | C10H11N2O |
| Smiles | O=C(CC1)N/[N+]1=C/c1ccccc1 |
| InChI | InChI=1S/C10H10N2O/c13-10-6-7-12(11-10)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2/p+1 |
| InChIK | BKFOLPLGOGKAKR-UHFFFAOYSA-O |
| TotalMolweight | 175.21 |
| Molweight | 175.21 |
| MonoisotopicMass | 175.087138 |
| CLogP | -0.0751 |
| CLogS | -0.129 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 131.29 |
| Relative PSA | 0.147 |
| PolarSurfaceArea | 32.11 |
| Druglikeness | -0.30507 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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