2,4-dinitro-1-[(E)-2-(3-nitrophenyl)ethenyl]benzene
Formula:C14H9N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-1-[(E)-2-(3-nitrophenyl)ethenyl]benzene is a drug-like molecule.
| MolName | 2,4-dinitro-1-[(E)-2-(3-nitrophenyl)ethenyl]benzene |
| MolecularFormula | C14H9N3O6 |
| Smiles | [O-][N+](c1cccc(/C=C/c(ccc([N+]([O-])=O)c2)c2[N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C14H9N3O6/c18-15(19)12-3-1-2-10(8-12)4-5-11-6-7-13(16(20)21)9-14(11)17(22)23/h1-9H |
| InChIK | OUXDWRIVHNBVLH-UHFFFAOYSA-N |
| TotalMolweight | 315.24 |
| Molweight | 315.24 |
| MonoisotopicMass | 315.049137 |
| CLogP | 1.1018 |
| CLogS | -5.132 |
| H Acceptors | 9 |
| TotalSurfaceArea | 230.53 |
| Relative PSA | 0.39587 |
| PolarSurfaceArea | 137.46 |
| Druglikeness | -6.9544 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 2,4-dinitro-1-[(E)-2-(3-nitrophenyl)ethenyl]benzene | 2 - 2,4-dinitro-1-[(E)-2-(3-nitrophenyl)ethenyl]benzene
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off