(E)-3-(4-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one
Formula:C13H10N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C13H10N2O3S |
| Smiles | [O-][N+](c(cc1)ccc1N/C=C/C(c1cccs1)=O)=O |
| InChI | InChI=1S/C13H10N2O3S/c16-12(13-2-1-9-19-13)7-8-14-10-3-5-11(6-4-10)15(17)18/h1-9,14H |
| InChIK | JETDRQDTNOYKEU-UHFFFAOYSA-N |
| TotalMolweight | 274.299 |
| Molweight | 274.299 |
| MonoisotopicMass | 274.041213 |
| CLogP | 1.4195 |
| CLogS | -4.256 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 208.34 |
| Relative PSA | 0.36133 |
| PolarSurfaceArea | 103.16 |
| Druglikeness | -2.0058 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(4-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one | 2 - (E)-3-(4-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off