(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
Formula:C21H22N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide |
| MolecularFormula | C21H22N2O5S |
| Smiles | [O-][N+](c1cccc(/C=C/C(N(CCc2ccccc2)C(CC2)CS2(=O)=O)=O)c1)=O |
| InChI | InChI=1S/C21H22N2O5S/c24-21(10-9-18-7-4-8-19(15-18)23(25)26)22(20-12-14-29(27,28)16-20)13-11-17-5-2-1-3-6-17/h1-10,15,20H,11-14,16H2/t20-/m1/s1 |
| InChIK | YMBMSFFFHOUING-HXUWFJFHSA-N |
| TotalMolweight | 414.481 |
| Molweight | 414.481 |
| MonoisotopicMass | 414.124943 |
| CLogP | 1.9844 |
| CLogS | -4.068 |
| H Acceptors | 7 |
| TotalSurfaceArea | 307.62 |
| Relative PSA | 0.24573 |
| PolarSurfaceArea | 108.65 |
| Druglikeness | -5.1718 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (E)-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide | 2 - (E)-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
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