bis(4-nitrophenyl) (E)-but-2-enedioate
Formula:C16H10N2O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
bis(4-nitrophenyl) (E)-but-2-enedioate is a drug-like molecule.
| MolName | bis(4-nitrophenyl) (E)-but-2-enedioate |
| MolecularFormula | C16H10N2O8 |
| Smiles | [O-][N+](c(cc1)ccc1OC(/C=C/C(Oc(cc1)ccc1[N+]([O-])=O)=O)=O)=O |
| InChI | InChI=1S/C16H10N2O8/c19-15(25-13-5-1-11(2-6-13)17(21)22)9-10-16(20)26-14-7-3-12(4-8-14)18(23)24/h1-10H |
| InChIK | ZLNCGIAXVWNFRX-UHFFFAOYSA-N |
| TotalMolweight | 358.261 |
| Molweight | 358.261 |
| MonoisotopicMass | 358.043718 |
| CLogP | 1.1288 |
| CLogS | -4.08 |
| H Acceptors | 10 |
| TotalSurfaceArea | 262.36 |
| Relative PSA | 0.40753 |
| PolarSurfaceArea | 144.24 |
| Druglikeness | -11.871 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 15 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - bis(4-nitrophenyl) (E)-but-2-enedioate | 2 - bis(4-nitrophenyl) (E)-but-2-enedioate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off