N-[(Z)-(4-bromophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C16H10N3O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-bromophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-bromophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C16H10N3O3BrS |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(cc1)ccc1Br)=O)c2)=O |
| InChI | InChI=1S/C16H10BrN3O3S/c17-12-3-1-10(2-4-12)9-18-19-16(21)15-8-11-7-13(20(22)23)5-6-14(11)24-15/h1-9H,(H,19,21) |
| InChIK | ZALQEBYUXPPUMK-UHFFFAOYSA-N |
| TotalMolweight | 404.243 |
| Molweight | 404.243 |
| MonoisotopicMass | 402.962623 |
| CLogP | 3.9264 |
| CLogS | -6.364 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 259.83 |
| Relative PSA | 0.33403 |
| PolarSurfaceArea | 115.52 |
| Druglikeness | -1.1609 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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