phenyl (2E)-N-(4-nitroanilino)furan-2-carboximidothioate
Formula:C17H13N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
phenyl (2E)-N-(4-nitroanilino)furan-2-carboximidothioate is a drug-like molecule.
| MolName | phenyl (2E)-N-(4-nitroanilino)furan-2-carboximidothioate |
| MolecularFormula | C17H13N3O3S |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C(\c1ccco1)/Sc1ccccc1)=O |
| InChI | InChI=1S/C17H13N3O3S/c21-20(22)14-10-8-13(9-11-14)18-19-17(16-7-4-12-23-16)24-15-5-2-1-3-6-15/h1-12,18H |
| InChIK | LDVYZHCNCBVYHR-UHFFFAOYSA-N |
| TotalMolweight | 339.374 |
| Molweight | 339.374 |
| MonoisotopicMass | 339.067762 |
| CLogP | 4.5252 |
| CLogS | -5.624 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 258.06 |
| Relative PSA | 0.32934 |
| PolarSurfaceArea | 108.65 |
| Druglikeness | -2.9656 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - phenyl (2E)-N-(4-nitroanilino)furan-2-carboximidothioate | 2 - phenyl (2E)-N-(4-nitroanilino)furan-2-carboximidothioate
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