(E)-2-benzoyl-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
Formula:C20H10N2O4Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-2-benzoyl-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C20H10N2O4Cl2 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c1ccc(-c(c(Cl)c2)cc(Cl)c2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C20H10Cl2N2O4/c21-16-10-18(24(26)27)17(22)9-15(16)19-7-6-14(28-19)8-13(11-23)20(25)12-4-2-1-3-5-12/h1-10H |
| InChIK | PPERQOZRSZYSCH-UHFFFAOYSA-N |
| TotalMolweight | 413.215 |
| Molweight | 413.215 |
| MonoisotopicMass | 412.001762 |
| CLogP | 4.3851 |
| CLogS | -7.504 |
| H Acceptors | 6 |
| TotalSurfaceArea | 301.15 |
| Relative PSA | 0.23619 |
| PolarSurfaceArea | 99.82 |
| Druglikeness | -7.5387 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-benzoyl-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enenitrile | 2 - (E)-2-benzoyl-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off