N,8-dihydroxy-5,12-dinitro-10,11-dioxotricyclo[5.3.1.12,6]dodeca-4,8-dien-3-imine oxide
Formula:C12H9N3O9
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N,8-dihydroxy-5,12-dinitro-10,11-dioxotricyclo[5.3.1.12,6]dodeca-4,8-dien-3-imine oxide is not a drug-like molecule.
| MolName | N,8-dihydroxy-5,12-dinitro-10,11-dioxotricyclo[5.3.1.12,6]dodeca-4,8-dien-3-imine oxide |
| MolecularFormula | C12H9N3O9 |
| Smiles | [O-][N+](C(C1C(C(C2C(O)=C3)=O)C3=O)C2C([N+]([O-])=O)=C/C1=[N+](/[O-])\O)=O |
| InChI | InChI=1S/C12H9N3O9/c16-5-2-6(17)10-8-4(14(21)22)1-3(13(19)20)7(9(5)12(10)18)11(8)15(23)24/h1-2,7-11,16H,(H,21,22) |
| InChIK | NYMQEVASBZYMKM-UHFFFAOYSA-N |
| TotalMolweight | 339.215 |
| Molweight | 339.215 |
| MonoisotopicMass | 339.033882 |
| CLogP | -2.6847 |
| CLogS | -2.237 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 209.3 |
| Relative PSA | 0.62351 |
| PolarSurfaceArea | 194.99 |
| Druglikeness | -3.7448 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.375 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Sp3Atoms | 10 |
| AcidicOxygens | 4 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - N,8-dihydroxy-5,12-dinitro-10,11-dioxotricyclo[5.3.1.12,6]dodeca-4,8-dien-3-imine oxide | 2 - N,8-dihydroxy-5,12-dinitro-10,11-dioxotricyclo[5.3.1.12,6]dodeca-4,8-dien-3-imine oxide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off