(E)-N-(2,5-dichlorophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
Formula:C13H8N2O3Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(E)-N-(2,5-dichlorophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2,5-dichlorophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide |
| MolecularFormula | C13H8N2O3Cl2S |
| Smiles | [O-][N+](c1ccc(/C=C/C(Nc(cc(cc2)Cl)c2Cl)=O)s1)=O |
| InChI | InChI=1S/C13H8Cl2N2O3S/c14-8-1-4-10(15)11(7-8)16-12(18)5-2-9-3-6-13(21-9)17(19)20/h1-7H,(H,16,18) |
| InChIK | QEWPFRDNUMNVJA-UHFFFAOYSA-N |
| TotalMolweight | 343.19 |
| Molweight | 343.19 |
| MonoisotopicMass | 341.963267 |
| CLogP | 3.4829 |
| CLogS | -5.59 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 239.18 |
| Relative PSA | 0.31474 |
| PolarSurfaceArea | 103.16 |
| Druglikeness | -3.8476 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-N-(2,5-dichlorophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide | 2 - (E)-N-(2,5-dichlorophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off