N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
Formula:C13H9N2O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide |
| MolecularFormula | C13H9N2O3BrS |
| Smiles | O=C(c1cccs1)N/N=C\c(cc1OCOc1c1)c1Br |
| InChI | InChI=1S/C13H9BrN2O3S/c14-9-5-11-10(18-7-19-11)4-8(9)6-15-16-13(17)12-2-1-3-20-12/h1-6H,7H2,(H,16,17) |
| InChIK | JTCNSMAUPDYRCF-UHFFFAOYSA-N |
| TotalMolweight | 353.195 |
| Molweight | 353.195 |
| MonoisotopicMass | 351.951724 |
| CLogP | 3.9048 |
| CLogS | -5.276 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 221.82 |
| Relative PSA | 0.34429 |
| PolarSurfaceArea | 88.16 |
| Druglikeness | 4.2754 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| StereoCon |
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