3,7-Dimethylocta-1,6-Dien-3-Yl 2-Aminobenzoate
Representations & DB's id
| ||
| ChEBI: | CHEBI:88541 | |
|---|---|---|
| ChEMBL: | CHEMBL3185660 | |
| PubChem: | 23535 | |
| IUPAC: | 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate | |
| Standard InChI: | InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3 | |
| Standard InChI Key: | WHIJSULEEDNKPD-UHFFFAOYSA-N | |
| SMILES: | C=CC(OC(=O)c1ccccc1N)(CCC=C(C)C)C | |
Molecular propeties
| ||
| AlogP: | 4.12 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 1 | |
| Molecular Weight: | 273.17 | |
| Topological polar surface area: | 52.3 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.353 | |
| Number of carbons: | 17 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|