(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C13H13N2O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C13H13N2O2BrS |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\c1cc(Br)cs1 |
| InChI | InChI=1S/C13H13BrN2O2S/c14-10-5-12(19-8-10)4-9(6-15)13(17)16-7-11-2-1-3-18-11/h4-5,8,11H,1-3,7H2,(H,16,17)/t11-/m1/s1 |
| InChIK | BDAPDBDCDFZJJM-LLVKDONJSA-N |
| TotalMolweight | 341.228 |
| Molweight | 341.228 |
| MonoisotopicMass | 339.988109 |
| CLogP | 2.1712 |
| CLogS | -3.792 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 227.5 |
| Relative PSA | 0.30075 |
| PolarSurfaceArea | 90.36 |
| Druglikeness | -7.0111 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 6 |
| Amides | 1 |
| StereoCon | racemate |
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