N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
Formula:C13H9N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C13H9N3O5S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c(cc2)cc3c2OCO3)=O)s1)=O |
| InChI | InChI=1S/C13H9N3O5S/c17-13(8-1-3-10-11(5-8)21-7-20-10)15-14-6-9-2-4-12(22-9)16(18)19/h1-6H,7H2,(H,15,17) |
| InChIK | OPFSLYMCFPFTGX-UHFFFAOYSA-N |
| TotalMolweight | 319.296 |
| Molweight | 319.296 |
| MonoisotopicMass | 319.026292 |
| CLogP | 2.4476 |
| CLogS | -5.052 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 226.86 |
| Relative PSA | 0.47073 |
| PolarSurfaceArea | 133.98 |
| Druglikeness | 0.355 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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