|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
2
|
Hydrogen bond donors
|
1
|
Rotatable bonds
|
3
|
Topological polar surface area
|
46.53
|
Molecular weight
|
330.14
|
XLogP
|
5.69
|
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
|
O=C1Oc2c(C1(O)C(F)(F)F)cc(cc2C(C)(C)C)C(C)(C)C
|
Isomeric SMILES
|
O=C1Oc2c([C@@]1(O)C(F)(F)F)cc(cc2C(C)(C)C)C(C)(C)C
|
InChI
|
InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3/t16-/m0/s1
|
InChI Key
|
RVNOANDLZIIFHB-INIZCTEOSA-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/)
|
|