|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
5
|
Hydrogen bond donors
|
3
|
Rotatable bonds
|
5
|
Topological polar surface area
|
86.99
|
Molecular weight
|
398.21
|
XLogP
|
4.2
|
No. Lipinski's rules broken
|
0
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
OC1CC2C(C1C=CC(C1CCCCC1)O)CC(=Cc1cccc(c1)C(=O)O)O2
|
Isomeric SMILES
|
O[C@@H]1C[C@H]2[C@@H]([C@H]1/C=C/[C@H](C1CCCCC1)O)C/C(=C/c1cccc(c1)C(=O)O)/O2
|
InChI
|
InChI=1S/C24H30O5/c25-21(16-6-2-1-3-7-16)10-9-19-20-13-18(29-23(20)14-22(19)26)12-15-5-4-8-17(11-15)24(27)28/h4-5,8-12,16,19-23,25-26H,1-3,6-7,13-14H2,(H,27,28)/b10-9+,18-12-/t19-,20-,21-,22-,23+/m1/s1
|
InChI Key
|
ZLJOKYGJNOQXDP-OZUBPDBUSA-N
|
|
|