5-Cl-5-deoxy-(±)-ENBA   Click here for help

GtoPdb Ligand ID: 6560

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 105.32
Molecular weight 379.14
XLogP 1.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES ClCC1OC(C(C1O)O)n1cnc2c1ncnc2NC1CC2CC1CC2
Isomeric SMILES ClCC1OC(C(C1O)O)n1cnc2c1ncnc2NC1CC2CC1CC2
InChI InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)
InChI Key PVJGDYDNVNCGBT-UHFFFAOYSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel