(4-cyanophenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
Formula:C17H12NO2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4-cyanophenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate is a drug-like molecule.
| MolName | (4-cyanophenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate |
| MolecularFormula | C17H12NO2Br |
| Smiles | N#Cc1ccc(COC(/C=C/c2cccc(Br)c2)=O)cc1 |
| InChI | InChI=1S/C17H12BrNO2/c18-16-3-1-2-13(10-16)8-9-17(20)21-12-15-6-4-14(11-19)5-7-15/h1-10H,12H2 |
| InChIK | MDLYISJGOYIVQS-UHFFFAOYSA-N |
| TotalMolweight | 342.191 |
| Molweight | 342.191 |
| MonoisotopicMass | 341.00514 |
| CLogP | 3.8807 |
| CLogS | -5.057 |
| H Acceptors | 3 |
| TotalSurfaceArea | 241.37 |
| Relative PSA | 0.15163 |
| PolarSurfaceArea | 50.09 |
| Druglikeness | -9.0777 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - (4-cyanophenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate | 2 - (4-cyanophenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
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