|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
6
|
Hydrogen bond donors
|
3
|
Rotatable bonds
|
20
|
Topological polar surface area
|
113.87
|
Molecular weight
|
486.17
|
XLogP
|
6.67
|
No. Lipinski's rules broken
|
2
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
CCCCCCCCCCCCCCCC(=O)OCC(CC(P(=O)(O)O)Br)O
|
Isomeric SMILES
|
CCCCCCCCCCCCCCCC(=O)OC[C@H](C[C@@H](P(=O)(O)O)Br)O
|
InChI
|
InChI=1S/C20H40BrO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)27-17-18(22)16-19(21)28(24,25)26/h18-19,22H,2-17H2,1H3,(H2,24,25,26)/t18-,19+/m0/s1
|
InChI Key
|
HLVKVWDSLLFMSX-RBUKOAKNSA-N
|
|
|