4-[(Z)-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate
Formula:C17H13N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate is a drug-like molecule.
| MolName | 4-[(Z)-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate |
| MolecularFormula | C17H13N3O6 |
| Smiles | [O-]c(c(/C=N\N(C([C@H]1[C@@H](CC2)C=C[C@@H]2[C@@H]11)=O)C1=O)c1)cc([O-])c1[N+]([O-])=O |
| InChI | InChI=1S/C17H15N3O6/c21-12-6-13(22)11(20(25)26)5-10(12)7-18-19-16(23)14-8-1-2-9(4-3-8)15(14)17(19)24/h1-2,5-9,14-15,21-22H,3-4H2/p-2/t8-,9+,14-,15+ |
| InChIK | JWEYZPHISMAFPP-NWQDQBDJSA-L |
| TotalMolweight | 355.305 |
| Molweight | 355.305 |
| MonoisotopicMass | 355.080437 |
| CLogP | -2.6885 |
| CLogS | -3.406 |
| H Acceptors | 9 |
| TotalSurfaceArea | 246.07 |
| Relative PSA | 0.40688 |
| PolarSurfaceArea | 141.68 |
| Druglikeness | -1.2958 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 4-[(Z)-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate | 2 - 4-[(Z)-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate
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