(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
Formula:C18H15N2O4BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide |
| MolecularFormula | C18H15N2O4BrS |
| Smiles | N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\c1ccc(-c2cccc(Br)c2)o1 |
| InChI | InChI=1S/C18H15BrN2O4S/c19-14-3-1-2-12(8-14)17-5-4-16(25-17)9-13(10-20)18(22)21-15-6-7-26(23,24)11-15/h1-5,8-9,15H,6-7,11H2,(H,21,22)/t15-/m0/s1 |
| InChIK | URAFBPOUDKQEHT-HNNXBMFYSA-N |
| TotalMolweight | 435.297 |
| Molweight | 435.297 |
| MonoisotopicMass | 433.993589 |
| CLogP | 2.3074 |
| CLogS | -5.101 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 285.83 |
| Relative PSA | 0.28251 |
| PolarSurfaceArea | 108.55 |
| Druglikeness | -5.9575 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide | 2 - (E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
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