1-(1,2-dibromo-2-phenylethyl)-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene
Formula:C22H16N2O4Br2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
1-(1,2-dibromo-2-phenylethyl)-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene is not a drug-like molecule.
| MolName | 1-(1,2-dibromo-2-phenylethyl)-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene |
| MolecularFormula | C22H16N2O4Br2 |
| Smiles | [O-][N+](c1c(C(C(c2ccccc2)Br)Br)cc(/C=C\c2ccccc2)c([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C22H16Br2N2O4/c23-21(16-9-5-2-6-10-16)22(24)18-13-17(12-11-15-7-3-1-4-8-15)19(25(27)28)14-20(18)26(29)30/h1-14,21-22H |
| InChIK | XSGGGUXVTDBRJI-UHFFFAOYSA-N |
| TotalMolweight | 532.187 |
| Molweight | 532.187 |
| MonoisotopicMass | 529.94768 |
| CLogP | 5.7794 |
| CLogS | -7.378 |
| H Acceptors | 6 |
| TotalSurfaceArea | 328.88 |
| Relative PSA | 0.18499 |
| PolarSurfaceArea | 91.64 |
| Druglikeness | -12.097 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | sec./tert. alkyl-bromide/iodide; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
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1 - 1-(1,2-dibromo-2-phenylethyl)-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene | 2 - 1-(1,2-dibromo-2-phenylethyl)-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene
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