(2R,3S)-2-phenyl-N-[(Z)-pyridin-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C21H17N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2R,3S)-2-phenyl-N-[(Z)-pyridin-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (2R,3S)-2-phenyl-N-[(Z)-pyridin-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C21H17N3O3 |
| Smiles | O=C([C@H]1Oc(cccc2)c2O[C@@H]1c1ccccc1)N/N=C\c1cnccc1 |
| InChI | InChI=1S/C21H17N3O3/c25-21(24-23-14-15-7-6-12-22-13-15)20-19(16-8-2-1-3-9-16)26-17-10-4-5-11-18(17)27-20/h1-14,19-20H,(H,24,25)/t19-,20+/m1/s1 |
| InChIK | YNXXUAWDFJILHC-UXHICEINSA-N |
| TotalMolweight | 359.384 |
| Molweight | 359.384 |
| MonoisotopicMass | 359.126992 |
| CLogP | 3.259 |
| CLogS | -4.042 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 277.01 |
| Relative PSA | 0.2418 |
| PolarSurfaceArea | 72.81 |
| Druglikeness | 5.4219 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (2R,3S)-2-phenyl-N-[(Z)-pyridin-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (2R,3S)-2-phenyl-N-[(Z)-pyridin-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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