(2R,3S)-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C22H17N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2R,3S)-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (2R,3S)-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C22H17N3O5 |
| Smiles | [O-][N+](c1cc(/C=N\NC([C@H]2Oc(cccc3)c3O[C@@H]2c2ccccc2)=O)ccc1)=O |
| InChI | InChI=1S/C22H17N3O5/c26-22(24-23-14-15-7-6-10-17(13-15)25(27)28)21-20(16-8-2-1-3-9-16)29-18-11-4-5-12-19(18)30-21/h1-14,20-21H,(H,24,26)/t20-,21+/m1/s1 |
| InChIK | CCUZTXYCFSHFSR-RTWAWAEBSA-N |
| TotalMolweight | 403.393 |
| Molweight | 403.393 |
| MonoisotopicMass | 403.116822 |
| CLogP | 3.3383 |
| CLogS | -5.297 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 301.92 |
| Relative PSA | 0.28627 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | 0.31298 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2R,3S)-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (2R,3S)-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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