(3R)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C18H16N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3R)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3R)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C18H16N2O3 |
| Smiles | O=C([C@@H]1Oc(cccc2)c2OC1)N/N=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C18H16N2O3/c21-18(17-13-22-15-10-4-5-11-16(15)23-17)20-19-12-6-9-14-7-2-1-3-8-14/h1-12,17H,13H2,(H,20,21)/t17-/m1/s1 |
| InChIK | CECPXHIJGHVSQP-QGZVFWFLSA-N |
| TotalMolweight | 308.336 |
| Molweight | 308.336 |
| MonoisotopicMass | 308.116093 |
| CLogP | 2.762 |
| CLogS | -4.035 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 246.25 |
| Relative PSA | 0.22745 |
| PolarSurfaceArea | 59.92 |
| Druglikeness | 5.0083 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
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1 - (3R)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3R)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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