1-(1-bromo-2-phenylethenyl)-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene
Formula:C22H15N2O4Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
1-(1-bromo-2-phenylethenyl)-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene is a drug-like molecule.
| MolName | 1-(1-bromo-2-phenylethenyl)-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene |
| MolecularFormula | C22H15N2O4Br |
| Smiles | [O-][N+](c(c(/C=C\c1ccccc1)c1)cc([N+]([O-])=O)c1C(Br)=Cc1ccccc1)=O |
| InChI | InChI=1S/C22H15BrN2O4/c23-20(13-17-9-5-2-6-10-17)19-14-18(12-11-16-7-3-1-4-8-16)21(24(26)27)15-22(19)25(28)29/h1-15H |
| InChIK | LYIOJFAVXFWPTG-UHFFFAOYSA-N |
| TotalMolweight | 451.275 |
| Molweight | 451.275 |
| MonoisotopicMass | 450.021519 |
| CLogP | 4.6401 |
| CLogS | -6.099 |
| H Acceptors | 6 |
| TotalSurfaceArea | 309.96 |
| Relative PSA | 0.19628 |
| PolarSurfaceArea | 91.64 |
| Druglikeness | -11.701 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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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1 - 1-(1-bromo-2-phenylethenyl)-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene | 2 - 1-(1-bromo-2-phenylethenyl)-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene
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