2-[(Z)-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-4-nitrophenolate
Formula:C17H14N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(Z)-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-4-nitrophenolate |
| MolecularFormula | C17H14N3O5 |
| Smiles | [O-]c(cc1)c(/C=N\N(C([C@H]2[C@H](CC3)C=C[C@H]3[C@@H]22)=O)C2=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C17H15N3O5/c21-13-6-5-12(20(24)25)7-11(13)8-18-19-16(22)14-9-1-2-10(4-3-9)15(14)17(19)23/h1-2,5-10,14-15,21H,3-4H2/p-1/t9-,10+,14+,15- |
| InChIK | HORONSSAEYOHFJ-FHYCKABGSA-M |
| TotalMolweight | 340.314 |
| Molweight | 340.314 |
| MonoisotopicMass | 340.093347 |
| CLogP | -0.7648 |
| CLogS | -3.702 |
| H Acceptors | 8 |
| TotalSurfaceArea | 238.54 |
| Relative PSA | 0.35986 |
| PolarSurfaceArea | 118.62 |
| Druglikeness | -1.2958 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-[(Z)-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-4-nitrophenolate | 2 - 2-[(Z)-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-4-nitrophenolate
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