N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-phenacylpyridin-1-ium-4-carboxamide
Formula:C22H18N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-phenacylpyridin-1-ium-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-phenacylpyridin-1-ium-4-carboxamide |
| MolecularFormula | C22H18N3O4 |
| Smiles | O=C(C[n+](cc1)ccc1C(N/N=C\c(cc1)cc2c1OCO2)=O)c1ccccc1 |
| InChI | InChI=1S/C22H17N3O4/c26-19(17-4-2-1-3-5-17)14-25-10-8-18(9-11-25)22(27)24-23-13-16-6-7-20-21(12-16)29-15-28-20/h1-13H,14-15H2/p+1 |
| InChIK | ADKCBZRZCATBKF-UHFFFAOYSA-O |
| TotalMolweight | 388.402 |
| Molweight | 388.402 |
| MonoisotopicMass | 388.129732 |
| CLogP | -0.8019 |
| CLogS | -4.621 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 295.82 |
| Relative PSA | 0.24275 |
| PolarSurfaceArea | 80.87 |
| Druglikeness | 4.1976 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-phenacylpyridin-1-ium-4-carboxamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-phenacylpyridin-1-ium-4-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off