N-[(Z)-(4-cyanophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
Formula:C16H11N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-cyanophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-cyanophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C16H11N3O3 |
| Smiles | N#Cc1ccc(/C=N\NC(c(cc2)cc3c2OCO3)=O)cc1 |
| InChI | InChI=1S/C16H11N3O3/c17-8-11-1-3-12(4-2-11)9-18-19-16(20)13-5-6-14-15(7-13)22-10-21-14/h1-7,9H,10H2,(H,19,20) |
| InChIK | QKPDNYMHPGIHMT-UHFFFAOYSA-N |
| TotalMolweight | 293.281 |
| Molweight | 293.281 |
| MonoisotopicMass | 293.080042 |
| CLogP | 3.1486 |
| CLogS | -5.205 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 228.96 |
| Relative PSA | 0.30385 |
| PolarSurfaceArea | 83.71 |
| Druglikeness | -0.042174 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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