2-[[(Z)-1,3-benzodioxol-5-ylmethylideneamino]oxymethyl]benzonitrile
Formula:C16H12N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(Z)-1,3-benzodioxol-5-ylmethylideneamino]oxymethyl]benzonitrile is a drug-like molecule.
| MolName | 2-[[(Z)-1,3-benzodioxol-5-ylmethylideneamino]oxymethyl]benzonitrile |
| MolecularFormula | C16H12N2O3 |
| Smiles | N#Cc1c(CO/N=C\c(cc2)cc3c2OCO3)cccc1 |
| InChI | InChI=1S/C16H12N2O3/c17-8-13-3-1-2-4-14(13)10-21-18-9-12-5-6-15-16(7-12)20-11-19-15/h1-7,9H,10-11H2 |
| InChIK | GPICKBDTJWNCAJ-UHFFFAOYSA-N |
| TotalMolweight | 280.282 |
| Molweight | 280.282 |
| MonoisotopicMass | 280.084793 |
| CLogP | 3.7827 |
| CLogS | -5.126 |
| H Acceptors | 5 |
| TotalSurfaceArea | 223.51 |
| Relative PSA | 0.24639 |
| PolarSurfaceArea | 63.84 |
| Druglikeness | -4.3014 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| StereoCon |
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1 - 2-[[(Z)-1,3-benzodioxol-5-ylmethylideneamino]oxymethyl]benzonitrile | 2 - 2-[[(Z)-1,3-benzodioxol-5-ylmethylideneamino]oxymethyl]benzonitrile
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