ethyl {[4-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-2-nitrophenyl]sulfanyl}acetate
Chemical Structure Depiction of
ethyl {[4-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-2-nitrophenyl]sulfanyl}acetate
ethyl {[4-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-2-nitrophenyl]sulfanyl}acetate
Compound characteristics
| Compound ID: | K781-2123 |
| Compound Name: | ethyl {[4-(3,4-dihydroisoquinoline-2(1H)-carbonyl)-2-nitrophenyl]sulfanyl}acetate |
| Molecular Weight: | 400.45 |
| Molecular Formula: | C20 H20 N2 O5 S |
| Smiles: | CCOC(CSc1ccc(cc1[N+]([O-])=O)C(N1CCc2ccccc2C1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.5174 |
| logD: | 3.5174 |
| logSw: | -3.921 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 69.788 |
| InChI Key: | ONKWDAAHMGMLMX-UHFFFAOYSA-N |