4-cyano-N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-fluorobenzamide
Formula:C17H12N3O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-cyano-N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-fluorobenzamide is a drug-like molecule.
| MolName | 4-cyano-N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-fluorobenzamide |
| MolecularFormula | C17H12N3O3F |
| Smiles | N#Cc(cc1)cc(F)c1C(N/N=C\c(cc1)cc2c1OCCO2)=O |
| InChI | InChI=1S/C17H12FN3O3/c18-14-7-11(9-19)1-3-13(14)17(22)21-20-10-12-2-4-15-16(8-12)24-6-5-23-15/h1-4,7-8,10H,5-6H2,(H,21,22) |
| InChIK | YXLHUBSJLMLGRR-UHFFFAOYSA-N |
| TotalMolweight | 325.298 |
| Molweight | 325.298 |
| MonoisotopicMass | 325.08627 |
| CLogP | 3.1168 |
| CLogS | -4.99 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 249.07 |
| Relative PSA | 0.27932 |
| PolarSurfaceArea | 83.71 |
| Druglikeness | -8.4795 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| StereoCon |
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1 - 4-cyano-N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-fluorobenzamide | 2 - 4-cyano-N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-fluorobenzamide
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