(1,3-dioxoisoindol-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
Formula:C18H12NO4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1,3-dioxoisoindol-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate is a drug-like molecule.
| MolName | (1,3-dioxoisoindol-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate |
| MolecularFormula | C18H12NO4Br |
| Smiles | O=C(/C=C/c1cccc(Br)c1)OCN(C(c1c2cccc1)=O)C2=O |
| InChI | InChI=1S/C18H12BrNO4/c19-13-5-3-4-12(10-13)8-9-16(21)24-11-20-17(22)14-6-1-2-7-15(14)18(20)23/h1-10H,11H2 |
| InChIK | RVAMRORKDUOLCC-UHFFFAOYSA-N |
| TotalMolweight | 386.2 |
| Molweight | 386.2 |
| MonoisotopicMass | 384.99497 |
| CLogP | 3.4754 |
| CLogS | -4.731 |
| H Acceptors | 5 |
| TotalSurfaceArea | 251.96 |
| Relative PSA | 0.20904 |
| PolarSurfaceArea | 63.68 |
| Druglikeness | -2.5601 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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