(9S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,4-dioxaspiro[4.4]nonane-9-carboxamide
Formula:C15H17N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(9S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,4-dioxaspiro[4.4]nonane-9-carboxamide is a drug-like molecule.
| MolName | (9S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,4-dioxaspiro[4.4]nonane-9-carboxamide |
| MolecularFormula | C15H17N3O5 |
| Smiles | [O-][N+](c1ccc(/C=N\NC([C@@H](CCC2)C22OCCO2)=O)cc1)=O |
| InChI | InChI=1S/C15H17N3O5/c19-14(13-2-1-7-15(13)22-8-9-23-15)17-16-10-11-3-5-12(6-4-11)18(20)21/h3-6,10,13H,1-2,7-9H2,(H,17,19)/t13-/m1/s1 |
| InChIK | LSAUEDKEWAOFEB-CYBMUJFWSA-N |
| TotalMolweight | 319.316 |
| Molweight | 319.316 |
| MonoisotopicMass | 319.116822 |
| CLogP | 0.9917 |
| CLogS | -3.753 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 235.61 |
| Relative PSA | 0.36684 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -8.7592 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (9S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,4-dioxaspiro[4.4]nonane-9-carboxamide | 2 - (9S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,4-dioxaspiro[4.4]nonane-9-carboxamide
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