|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
4
|
Hydrogen bond donors
|
1
|
Rotatable bonds
|
4
|
Topological polar surface area
|
59.42
|
Molecular weight
|
439.14
|
XLogP
|
5.65
|
No. Lipinski's rules broken
|
1
|
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
|
OC1CC(=O)OC(C1)C=Cc1c(nc2c(c1c1ccc(cc1)F)cc(cc2)Cl)C(C)C
|
Isomeric SMILES
|
O[C@H]1CC(=O)O[C@@H](C1)/C=C/c1c(nc2c(c1c1ccc(cc1)F)cc(cc2)Cl)C(C)C
|
InChI
|
InChI=1S/C25H23ClFNO3/c1-14(2)25-20(9-8-19-12-18(29)13-23(30)31-19)24(15-3-6-17(27)7-4-15)21-11-16(26)5-10-22(21)28-25/h3-11,14,18-19,29H,12-13H2,1-2H3/b9-8+/t18-,19-/m1/s1
|
InChI Key
|
FRJJJAKBRKABFA-TYFAACHXSA-N
|
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/)
|
|