5-(1-chloro-2-phenylethenyl)-1-[(E)-1-chloro-2-phenylethenyl]-2,4-dinitrobenzene
Formula:C22H14N2O4Cl2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
5-(1-chloro-2-phenylethenyl)-1-[(E)-1-chloro-2-phenylethenyl]-2,4-dinitrobenzene is a drug-like molecule.
| MolName | 5-(1-chloro-2-phenylethenyl)-1-[(E)-1-chloro-2-phenylethenyl]-2,4-dinitrobenzene |
| MolecularFormula | C22H14N2O4Cl2 |
| Smiles | [O-][N+](c(c(/C(/Cl)=C\c1ccccc1)c1)cc([N+]([O-])=O)c1C(Cl)=Cc1ccccc1)=O |
| InChI | InChI=1S/C22H14Cl2N2O4/c23-19(11-15-7-3-1-4-8-15)17-13-18(20(24)12-16-9-5-2-6-10-16)22(26(29)30)14-21(17)25(27)28/h1-14H |
| InChIK | SIGAOLLEFXESBW-UHFFFAOYSA-N |
| TotalMolweight | 441.269 |
| Molweight | 441.269 |
| MonoisotopicMass | 440.033062 |
| CLogP | 4.7878 |
| CLogS | -5.106 |
| H Acceptors | 6 |
| TotalSurfaceArea | 320.38 |
| Relative PSA | 0.1899 |
| PolarSurfaceArea | 91.64 |
| Druglikeness | -6.1312 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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