[2,4-dibromo-6-[(E)-2-nitroethenyl]phenyl] 4-nitrobenzoate
Formula:C15H8N2O6Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[2,4-dibromo-6-[(E)-2-nitroethenyl]phenyl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [2,4-dibromo-6-[(E)-2-nitroethenyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C15H8N2O6Br2 |
| Smiles | [O-][N+](/C=C/c1cc(Br)cc(Br)c1OC(c(cc1)ccc1[N+]([O-])=O)=O)=O |
| InChI | InChI=1S/C15H8Br2N2O6/c16-11-7-10(5-6-18(21)22)14(13(17)8-11)25-15(20)9-1-3-12(4-2-9)19(23)24/h1-8H |
| InChIK | BPCPBIBUQPPZNI-UHFFFAOYSA-N |
| TotalMolweight | 472.045 |
| Molweight | 472.045 |
| MonoisotopicMass | 469.87491 |
| CLogP | 2.7291 |
| CLogS | -6.224 |
| H Acceptors | 8 |
| TotalSurfaceArea | 271.87 |
| Relative PSA | 0.30853 |
| PolarSurfaceArea | 117.94 |
| Druglikeness | -8.2221 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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