[(Z)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 2,4-dichlorobenzoate
Formula:C28H17NO5Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 2,4-dichlorobenzoate is not a drug-like molecule.
| MolName | [(Z)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 2,4-dichlorobenzoate |
| MolecularFormula | C28H17NO5Cl2S |
| Smiles | [O-][N+](c(cccc1)c1S/C(/C(c1ccccc1)=O)=C(/c1ccccc1)\OC(c(ccc(Cl)c1)c1Cl)=O)=O |
| InChI | InChI=1S/C28H17Cl2NO5S/c29-20-15-16-21(22(30)17-20)28(33)36-26(19-11-5-2-6-12-19)27(25(32)18-9-3-1-4-10-18)37-24-14-8-7-13-23(24)31(34)35/h1-17H |
| InChIK | WXKNIZWQRGWHMY-UHFFFAOYSA-N |
| TotalMolweight | 550.417 |
| Molweight | 550.417 |
| MonoisotopicMass | 549.020448 |
| CLogP | 6.7064 |
| CLogS | -8.887 |
| H Acceptors | 6 |
| TotalSurfaceArea | 392.96 |
| Relative PSA | 0.21374 |
| PolarSurfaceArea | 114.49 |
| Druglikeness | -3.975 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.37838 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(Z)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 2,4-dichlorobenzoate | 2 - [(Z)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 2,4-dichlorobenzoate
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