[2-(4-bromophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
Formula:C17H12NO5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(4-bromophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | [2-(4-bromophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate |
| MolecularFormula | C17H12NO5Br |
| Smiles | [O-][N+](c1ccc(/C=C/C(OCC(c(cc2)ccc2Br)=O)=O)cc1)=O |
| InChI | InChI=1S/C17H12BrNO5/c18-14-6-4-13(5-7-14)16(20)11-24-17(21)10-3-12-1-8-15(9-2-12)19(22)23/h1-10H,11H2 |
| InChIK | TXPGYBVUVKCDJY-UHFFFAOYSA-N |
| TotalMolweight | 390.188 |
| Molweight | 390.188 |
| MonoisotopicMass | 388.989885 |
| CLogP | 2.6653 |
| CLogS | -5.037 |
| H Acceptors | 6 |
| TotalSurfaceArea | 261.08 |
| Relative PSA | 0.25471 |
| PolarSurfaceArea | 89.19 |
| Druglikeness | -7.4218 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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