3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]propanenitrile
Formula:C11H11N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]propanenitrile is a drug-like molecule.
| MolName | 3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]propanenitrile |
| MolecularFormula | C11H11N3O2 |
| Smiles | N#CCCN/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C11H11N3O2/c12-4-1-5-13-14-7-9-2-3-10-11(6-9)16-8-15-10/h2-3,6-7,13H,1,5,8H2 |
| InChIK | IVKMVCZYPCHWRO-UHFFFAOYSA-N |
| TotalMolweight | 217.227 |
| Molweight | 217.227 |
| MonoisotopicMass | 217.085127 |
| CLogP | 1.9188 |
| CLogS | -3.698 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 178.97 |
| Relative PSA | 0.31586 |
| PolarSurfaceArea | 66.64 |
| Druglikeness | -4.5279 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| StereoCon |
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