2-(5-nitro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole
Formula:C16H9N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(5-nitro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole is a drug-like molecule.
| MolName | 2-(5-nitro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole |
| MolecularFormula | C16H9N3O3S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(-c1nnc(-c3ccccc3)o1)c2)=O |
| InChI | InChI=1S/C16H9N3O3S/c20-19(21)12-6-7-13-11(8-12)9-14(23-13)16-18-17-15(22-16)10-4-2-1-3-5-10/h1-9H |
| InChIK | WLECJMXZRVZJAZ-UHFFFAOYSA-N |
| TotalMolweight | 323.331 |
| Molweight | 323.331 |
| MonoisotopicMass | 323.036462 |
| CLogP | 3.2842 |
| CLogS | -7.21 |
| H Acceptors | 6 |
| TotalSurfaceArea | 234.2 |
| Relative PSA | 0.37075 |
| PolarSurfaceArea | 112.98 |
| Druglikeness | -3.1843 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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