(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-nitrophenyl)prop-2-enamide
Formula:C14H13N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C14H13N3O5S |
| Smiles | N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C14H13N3O5S/c15-8-11(7-10-1-3-13(4-2-10)17(19)20)14(18)16-12-5-6-23(21,22)9-12/h1-4,7,12H,5-6,9H2,(H,16,18)/t12-/m1/s1 |
| InChIK | IVHAWDXQWYOIMT-GFCCVEGCSA-N |
| TotalMolweight | 335.339 |
| Molweight | 335.339 |
| MonoisotopicMass | 335.057592 |
| CLogP | -0.2783 |
| CLogS | -3.267 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 241.42 |
| Relative PSA | 0.40204 |
| PolarSurfaceArea | 141.23 |
| Druglikeness | -13.863 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-nitrophenyl)prop-2-enamide | 2 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-nitrophenyl)prop-2-enamide
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