(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
Formula:C14H12N2O3Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide |
| MolecularFormula | C14H12N2O3Cl2S |
| Smiles | N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C14H12Cl2N2O3S/c15-11-2-1-9(13(16)6-11)5-10(7-17)14(19)18-12-3-4-22(20,21)8-12/h1-2,5-6,12H,3-4,8H2,(H,18,19)/t12-/m0/s1 |
| InChIK | VPFDRDWNHUDJKZ-LBPRGKRZSA-N |
| TotalMolweight | 359.232 |
| Molweight | 359.232 |
| MonoisotopicMass | 357.994567 |
| CLogP | 1.8553 |
| CLogS | -4.279 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 248.59 |
| Relative PSA | 0.26807 |
| PolarSurfaceArea | 95.41 |
| Druglikeness | -2.6661 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide | 2 - (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
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