[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate
Formula:C21H12N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate |
| MolecularFormula | C21H12N2O6 |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc(cc1)cc(O/C2=C\c3cnccc3)c1C2=O)=O)=O |
| InChI | InChI=1S/C21H12N2O6/c24-20-17-8-7-16(28-21(25)14-3-5-15(6-4-14)23(26)27)11-18(17)29-19(20)10-13-2-1-9-22-12-13/h1-12H |
| InChIK | PEJHQIHWDYTBHM-UHFFFAOYSA-N |
| TotalMolweight | 388.334 |
| Molweight | 388.334 |
| MonoisotopicMass | 388.069538 |
| CLogP | 2.8266 |
| CLogS | -5.277 |
| H Acceptors | 8 |
| TotalSurfaceArea | 281.92 |
| Relative PSA | 0.31027 |
| PolarSurfaceArea | 111.31 |
| Druglikeness | -4.9335 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate | 2 - [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate
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