(E)-2-(4-chlorophenyl)sulfonyl-3-(5-nitrothiophen-3-yl)prop-2-enenitrile
Formula:C13H7N2O4ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(4-chlorophenyl)sulfonyl-3-(5-nitrothiophen-3-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(4-chlorophenyl)sulfonyl-3-(5-nitrothiophen-3-yl)prop-2-enenitrile |
| MolecularFormula | C13H7N2O4ClS2 |
| Smiles | N#C/C(/S(c(cc1)ccc1Cl)(=O)=O)=C\c1csc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C13H7ClN2O4S2/c14-10-1-3-11(4-2-10)22(19,20)12(7-15)5-9-6-13(16(17)18)21-8-9/h1-6,8H |
| InChIK | NWJAPCQLNPTOKA-UHFFFAOYSA-N |
| TotalMolweight | 354.794 |
| Molweight | 354.794 |
| MonoisotopicMass | 353.953575 |
| CLogP | 2.0679 |
| CLogS | -5.489 |
| H Acceptors | 6 |
| TotalSurfaceArea | 243.05 |
| Relative PSA | 0.38231 |
| PolarSurfaceArea | 140.37 |
| Druglikeness | -8.4041 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(4-chlorophenyl)sulfonyl-3-(5-nitrothiophen-3-yl)prop-2-enenitrile | 2 - (E)-2-(4-chlorophenyl)sulfonyl-3-(5-nitrothiophen-3-yl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off