N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
Formula:C12H8N3O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide |
| MolecularFormula | C12H8N3O3BrS |
| Smiles | [O-][N+](c(cc(/C=N\NC(c1cccs1)=O)cc1)c1Br)=O |
| InChI | InChI=1S/C12H8BrN3O3S/c13-9-4-3-8(6-10(9)16(18)19)7-14-15-12(17)11-2-1-5-20-11/h1-7H,(H,15,17) |
| InChIK | HRXMIIGDXJULHV-UHFFFAOYSA-N |
| TotalMolweight | 354.184 |
| Molweight | 354.184 |
| MonoisotopicMass | 352.946973 |
| CLogP | 2.8718 |
| CLogS | -5.025 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 225.23 |
| Relative PSA | 0.38534 |
| PolarSurfaceArea | 115.52 |
| Druglikeness | -0.6983 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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