N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dinitrobenzamide
Formula:C15H10N4O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dinitrobenzamide is not a drug-like molecule.
| MolName | N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dinitrobenzamide |
| MolecularFormula | C15H10N4O7 |
| Smiles | [O-][N+](c1cc(C(N/N=C/c(cc2)cc3c2OCO3)=O)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C15H10N4O7/c20-15(10-4-11(18(21)22)6-12(5-10)19(23)24)17-16-7-9-1-2-13-14(3-9)26-8-25-13/h1-7H,8H2,(H,17,20) |
| InChIK | QREOLHMOASQEKU-UHFFFAOYSA-N |
| TotalMolweight | 358.265 |
| Molweight | 358.265 |
| MonoisotopicMass | 358.054951 |
| CLogP | 1.4698 |
| CLogS | -5.352 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 254.59 |
| Relative PSA | 0.45897 |
| PolarSurfaceArea | 151.56 |
| Druglikeness | -0.92153 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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