1,3-dibromo-2-[(3,4-dichlorophenyl)methoxy]-5-[(E)-2-nitroethenyl]benzene
Formula:C15H9NO3Br2Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1,3-dibromo-2-[(3,4-dichlorophenyl)methoxy]-5-[(E)-2-nitroethenyl]benzene is a drug-like molecule.
| MolName | 1,3-dibromo-2-[(3,4-dichlorophenyl)methoxy]-5-[(E)-2-nitroethenyl]benzene |
| MolecularFormula | C15H9NO3Br2Cl2 |
| Smiles | [O-][N+](/C=C/c(cc1Br)cc(Br)c1OCc(cc1)cc(Cl)c1Cl)=O |
| InChI | InChI=1S/C15H9Br2Cl2NO3/c16-11-5-9(3-4-20(21)22)6-12(17)15(11)23-8-10-1-2-13(18)14(19)7-10/h1-7H,8H2 |
| InChIK | PACGNHMRONHTFV-UHFFFAOYSA-N |
| TotalMolweight | 481.954 |
| Molweight | 481.954 |
| MonoisotopicMass | 478.83262 |
| CLogP | 4.7803 |
| CLogS | -7.107 |
| H Acceptors | 4 |
| TotalSurfaceArea | 275.05 |
| Relative PSA | 0.14696 |
| PolarSurfaceArea | 55.05 |
| Druglikeness | -8.7526 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1,3-dibromo-2-[(3,4-dichlorophenyl)methoxy]-5-[(E)-2-nitroethenyl]benzene | 2 - 1,3-dibromo-2-[(3,4-dichlorophenyl)methoxy]-5-[(E)-2-nitroethenyl]benzene
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