N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
Formula:C15H11N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C15H11N3O6 |
| Smiles | [O-][N+](c(cc1)c(/C=N\NC(c(cc2)cc3c2OCO3)=O)cc1O)=O |
| InChI | InChI=1S/C15H11N3O6/c19-11-2-3-12(18(21)22)10(5-11)7-16-17-15(20)9-1-4-13-14(6-9)24-8-23-13/h1-7,19H,8H2,(H,17,20) |
| InChIK | CNINKURWYNLTKD-UHFFFAOYSA-N |
| TotalMolweight | 329.267 |
| Molweight | 329.267 |
| MonoisotopicMass | 329.064787 |
| CLogP | 2.0457 |
| CLogS | -4.596 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 237.27 |
| Relative PSA | 0.41948 |
| PolarSurfaceArea | 125.97 |
| Druglikeness | -0.93094 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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