(E)-2-cyano-N-(9,10-dioxoanthracen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
Formula:C24H13N2O3F
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(9,10-dioxoanthracen-2-yl)-3-(4-fluorophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(9,10-dioxoanthracen-2-yl)-3-(4-fluorophenyl)prop-2-enamide |
| MolecularFormula | C24H13N2O3F |
| Smiles | N#C/C(/C(Nc(cc1)cc(C(c2c3cccc2)=O)c1C3=O)=O)=C\c(cc1)ccc1F |
| InChI | InChI=1S/C24H13FN2O3/c25-16-7-5-14(6-8-16)11-15(13-26)24(30)27-17-9-10-20-21(12-17)23(29)19-4-2-1-3-18(19)22(20)28/h1-12H,(H,27,30) |
| InChIK | DHOJSCSJYWJJHH-UHFFFAOYSA-N |
| TotalMolweight | 396.376 |
| Molweight | 396.376 |
| MonoisotopicMass | 396.091021 |
| CLogP | 4.4629 |
| CLogS | -7.198 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 296.76 |
| Relative PSA | 0.21613 |
| PolarSurfaceArea | 87.03 |
| Druglikeness | -2.9475 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-(9,10-dioxoanthracen-2-yl)-3-(4-fluorophenyl)prop-2-enamide | 2 - (E)-2-cyano-N-(9,10-dioxoanthracen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
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