3-nitro-N-[(Z)-[2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
Formula:C16H14N6O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-nitro-N-[(Z)-[2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide is not a drug-like molecule.
| MolName | 3-nitro-N-[(Z)-[2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide |
| MolecularFormula | C16H14N6O7 |
| Smiles | [O-][N+](c1nn(C(C/C2=N/NC(c3cccc([N+]([O-])=O)c3)=O)C3OC2OC3)cc1)=O |
| InChI | InChI=1S/C16H14N6O7/c23-15(9-2-1-3-10(6-9)21(24)25)18-17-11-7-12(13-8-28-16(11)29-13)20-5-4-14(19-20)22(26)27/h1-6,12-13,16H,7-8H2,(H,18,23) |
| InChIK | LVGPRUYJNYXPIQ-UHFFFAOYSA-N |
| TotalMolweight | 402.322 |
| Molweight | 402.322 |
| MonoisotopicMass | 402.092399 |
| CLogP | -0.496 |
| CLogS | -3.354 |
| H Acceptors | 13 |
| H Donors | 1 |
| TotalSurfaceArea | 278.52 |
| Relative PSA | 0.48359 |
| PolarSurfaceArea | 169.38 |
| Druglikeness | -0.18904 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| StereoCenters | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 3-nitro-N-[(Z)-[2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide | 2 - 3-nitro-N-[(Z)-[2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off