[4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
Formula:C23H13N2O6F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C23H13N2O6F |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc1ccc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc1)=O)=O |
| InChI | InChI=1S/C23H13FN2O6/c24-17-3-1-2-16(13-17)21-25-20(23(28)32-21)12-14-4-10-19(11-5-14)31-22(27)15-6-8-18(9-7-15)26(29)30/h1-13H |
| InChIK | VBWITHAHAFICTM-UHFFFAOYSA-N |
| TotalMolweight | 432.362 |
| Molweight | 432.362 |
| MonoisotopicMass | 432.075766 |
| CLogP | 3.2015 |
| CLogS | -6.163 |
| H Acceptors | 8 |
| TotalSurfaceArea | 312.48 |
| Relative PSA | 0.28165 |
| PolarSurfaceArea | 110.78 |
| Druglikeness | -5.5096 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate | 2 - [4-[(E)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
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