(3R)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C18H15N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3R)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3R)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C18H15N3O5 |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC([C@@H]2Oc(cccc3)c3OC2)=O)cccc1)=O |
| InChI | InChI=1S/C18H15N3O5/c22-18(17-12-25-15-9-3-4-10-16(15)26-17)20-19-11-5-7-13-6-1-2-8-14(13)21(23)24/h1-11,17H,12H2,(H,20,22)/t17-/m1/s1 |
| InChIK | RNSUJLSXUJKVIG-QGZVFWFLSA-N |
| TotalMolweight | 353.333 |
| Molweight | 353.333 |
| MonoisotopicMass | 353.101172 |
| CLogP | 1.8404 |
| CLogS | -4.495 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 269.92 |
| Relative PSA | 0.32021 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -0.041046 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3R)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3R)-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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