dihydrokainate   

GtoPdb Ligand ID: 4571

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 92.29
Molecular weight 213.1
XLogP -0.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES [O-]C(=O)CC1C(CNC1C(=O)[O-])C(C)C
Isomeric SMILES [O-]C(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)[O-])C(C)C
InChI InChI=1S/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/p-2/t6-,7+,9-/m0/s1
InChI Key JQPDCKOQOOQUSC-OOZYFLPDSA-L
Download 2D Structure
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel