(E)-3-(3-nitrophenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile
Formula:C13H8N2O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitrophenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile |
| MolecularFormula | C13H8N2O4S2 |
| Smiles | N#C/C(/S(c1cscc1)(=O)=O)=C\c1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C13H8N2O4S2/c14-8-13(21(18,19)12-4-5-20-9-12)7-10-2-1-3-11(6-10)15(16)17/h1-7,9H |
| InChIK | LKDBOMQJZDOLHI-UHFFFAOYSA-N |
| TotalMolweight | 320.349 |
| Molweight | 320.349 |
| MonoisotopicMass | 319.992548 |
| CLogP | 1.2723 |
| CLogS | -4.603 |
| H Acceptors | 6 |
| TotalSurfaceArea | 227.63 |
| Relative PSA | 0.40821 |
| PolarSurfaceArea | 140.37 |
| Druglikeness | -9.7776 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52381 |
| 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 | 2 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(3-nitrophenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile | 2 - (E)-3-(3-nitrophenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off