2-cyano-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
Formula:C11H8N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-cyano-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-cyano-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide |
| MolecularFormula | C11H8N4O5 |
| Smiles | N#CCC(N/N=C\c(cc1OCOc1c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C11H8N4O5/c12-2-1-11(16)14-13-5-7-3-9-10(20-6-19-9)4-8(7)15(17)18/h3-5H,1,6H2,(H,14,16) |
| InChIK | AWJDVRXSZQZJGW-UHFFFAOYSA-N |
| TotalMolweight | 276.208 |
| Molweight | 276.208 |
| MonoisotopicMass | 276.049471 |
| CLogP | 0.6476 |
| CLogS | -4.14 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 206.63 |
| Relative PSA | 0.48391 |
| PolarSurfaceArea | 129.53 |
| Druglikeness | -8.1553 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-cyano-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide | 2 - 2-cyano-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off