5-nitro-2-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]isoindole-1,3-dione
Formula:C23H14N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-2-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]isoindole-1,3-dione is a drug-like molecule.
| MolName | 5-nitro-2-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]isoindole-1,3-dione |
| MolecularFormula | C23H14N2O5 |
| Smiles | [O-][N+](c(cc1)cc(C(N2c3cc(/C=C/C(c4ccccc4)=O)ccc3)=O)c1C2=O)=O |
| InChI | InChI=1S/C23H14N2O5/c26-21(16-6-2-1-3-7-16)12-9-15-5-4-8-17(13-15)24-22(27)19-11-10-18(25(29)30)14-20(19)23(24)28/h1-14H |
| InChIK | TWOZFDGICKKBBK-UHFFFAOYSA-N |
| TotalMolweight | 398.373 |
| Molweight | 398.373 |
| MonoisotopicMass | 398.090273 |
| CLogP | 3.2114 |
| CLogS | -6.154 |
| H Acceptors | 7 |
| TotalSurfaceArea | 293 |
| Relative PSA | 0.24945 |
| PolarSurfaceArea | 100.27 |
| Druglikeness | -2.5601 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 5-nitro-2-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]isoindole-1,3-dione | 2 - 5-nitro-2-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]isoindole-1,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off