|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
5
|
Hydrogen bond donors
|
2
|
Rotatable bonds
|
9
|
Topological polar surface area
|
102.71
|
Molecular weight
|
426.17
|
XLogP
|
3.5
|
No. Lipinski's rules broken
|
0
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
OC(CC(CC(=O)[O-])O)COc1c(nc2c(c1C(C)C)cccc2)c1ccc(cc1)F
|
Isomeric SMILES
|
OC(C[C@H](CC(=O)[O-])O)COc1c(nc2c(c1C(C)C)cccc2)c1ccc(cc1)F
|
InChI
|
InChI=1S/C24H26FNO5/c1-14(2)22-19-5-3-4-6-20(19)26-23(15-7-9-16(25)10-8-15)24(22)31-13-18(28)11-17(27)12-21(29)30/h3-10,14,17-18,27-28H,11-13H2,1-2H3,(H,29,30)/p-1/t17-,18?/m1/s1
|
InChI Key
|
WFJBUGLKYOMEIA-QNSVNVJESA-M
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|