(5E)-5-(1-azoniatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-2-thiolate
Formula:C24H20N3O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-(1-azoniatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-2-thiolate is a drug-like molecule.
| MolName | (5E)-5-(1-azoniatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-2-thiolate |
| MolecularFormula | C24H20N3O2F3S |
| Smiles | O=C(/C1=C/c(cc2CCC3)cc4c2[NH+]3CCC4)N(c2cc(C(F)(F)F)ccc2)C([S-])=NC1=O |
| InChI | InChI=1S/C24H20F3N3O2S/c25-24(26,27)17-6-1-7-18(13-17)30-22(32)19(21(31)28-23(30)33)12-14-10-15-4-2-8-29-9-3-5-16(11-14)20(15)29/h1,6-7,10-13H,2-5,8-9H2,(H,28,31,33) |
| InChIK | GAAXWCLLIVPWDC-UHFFFAOYSA-N |
| TotalMolweight | 471.502 |
| Molweight | 471.502 |
| MonoisotopicMass | 471.122831 |
| CLogP | 3.9412 |
| CLogS | -6.906 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 315.61 |
| Relative PSA | 0.18608 |
| PolarSurfaceArea | 54.18 |
| Druglikeness | -5.4693 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5E)-5-(1-azoniatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-2-thiolate | 2 - (5E)-5-(1-azoniatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-2-thiolate
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