(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)prop-2-enamide
Formula:C14H14N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)prop-2-enamide |
| MolecularFormula | C14H14N2O4S |
| Smiles | N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\c(cc1)ccc1O |
| InChI | InChI=1S/C14H14N2O4S/c15-8-11(7-10-1-3-13(17)4-2-10)14(18)16-12-5-6-21(19,20)9-12/h1-4,7,12,17H,5-6,9H2,(H,16,18)/t12-/m1/s1 |
| InChIK | QYNVOKMHQSODGH-GFCCVEGCSA-N |
| TotalMolweight | 306.341 |
| Molweight | 306.341 |
| MonoisotopicMass | 306.067428 |
| CLogP | 0.2976 |
| CLogS | -2.511 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 224.1 |
| Relative PSA | 0.35582 |
| PolarSurfaceArea | 115.64 |
| Druglikeness | -3.4515 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| 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 | 6 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)prop-2-enamide | 2 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)prop-2-enamide
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