N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
Formula:C15H11N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C15H11N3O5 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c(cc2)cc3c2OCO3)=O)cc1)=O |
| InChI | InChI=1S/C15H11N3O5/c19-15(11-3-6-13-14(7-11)23-9-22-13)17-16-8-10-1-4-12(5-2-10)18(20)21/h1-8H,9H2,(H,17,19) |
| InChIK | QOJGKYHPBJLJCM-UHFFFAOYSA-N |
| TotalMolweight | 313.268 |
| Molweight | 313.268 |
| MonoisotopicMass | 313.069872 |
| CLogP | 2.3914 |
| CLogS | -4.892 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 230.92 |
| Relative PSA | 0.37429 |
| PolarSurfaceArea | 105.74 |
| Druglikeness | -0.92153 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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