(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-1-yl)methanimine
Formula:C10H7N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-1-yl)methanimine is a drug-like molecule.
| MolName | (Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-1-yl)methanimine |
| MolecularFormula | C10H7N5O4 |
| Smiles | [O-][N+](c1c(/C=N\n2ncnc2)cc2OCOc2c1)=O |
| InChI | InChI=1S/C10H7N5O4/c16-15(17)8-2-10-9(18-6-19-10)1-7(8)3-12-14-5-11-4-13-14/h1-5H,6H2 |
| InChIK | ZWOACYLSASEXDV-UHFFFAOYSA-N |
| TotalMolweight | 261.197 |
| Molweight | 261.197 |
| MonoisotopicMass | 261.049805 |
| CLogP | 0.8706 |
| CLogS | -4.424 |
| H Acceptors | 9 |
| TotalSurfaceArea | 188.43 |
| Relative PSA | 0.48156 |
| PolarSurfaceArea | 107.35 |
| Druglikeness | -2.2729 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-1-yl)methanimine | 2 - (Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-1-yl)methanimine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off