[4-bromo-2-[(E)-2-nitroethenyl]phenyl] 4-bromobenzoate
Formula:C15H9NO4Br2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(E)-2-nitroethenyl]phenyl] 4-bromobenzoate is a drug-like molecule.
| MolName | [4-bromo-2-[(E)-2-nitroethenyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C15H9NO4Br2 |
| Smiles | [O-][N+](/C=C/c(cc(cc1)Br)c1OC(c(cc1)ccc1Br)=O)=O |
| InChI | InChI=1S/C15H9Br2NO4/c16-12-3-1-10(2-4-12)15(19)22-14-6-5-13(17)9-11(14)7-8-18(20)21/h1-9H |
| InChIK | DCFLYYCKLVWVKC-UHFFFAOYSA-N |
| TotalMolweight | 427.047 |
| Molweight | 427.047 |
| MonoisotopicMass | 424.889831 |
| CLogP | 3.6507 |
| CLogS | -5.764 |
| H Acceptors | 5 |
| TotalSurfaceArea | 248.2 |
| Relative PSA | 0.21539 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -8.2221 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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