(E)-3-(4-bromophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
Formula:C14H13N2O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-bromophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide |
| MolecularFormula | C14H13N2O3BrS |
| Smiles | N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C14H13BrN2O3S/c15-12-3-1-10(2-4-12)7-11(8-16)14(18)17-13-5-6-21(19,20)9-13/h1-4,7,13H,5-6,9H2,(H,17,18)/t13-/m0/s1 |
| InChIK | NMEFTKNJZLTTOR-ZDUSSCGKSA-N |
| TotalMolweight | 369.238 |
| Molweight | 369.238 |
| MonoisotopicMass | 367.983024 |
| CLogP | 1.3685 |
| CLogS | -3.641 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 236.38 |
| Relative PSA | 0.28192 |
| PolarSurfaceArea | 95.41 |
| Druglikeness | -5.5985 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-(4-bromophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide | 2 - (E)-3-(4-bromophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
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