SM 21   

GtoPdb Ligand ID: 6682

Synonyms: (±)-SM21 | (RS)-SM21 | SM-21
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 38.77
Molecular weight 337.14
XLogP 4.12
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC(C(=O)OC1CC2CCC(C1)N2C)Oc1ccc(cc1)Cl
Isomeric SMILES CCC(C(=O)OC1CC2CCC(C1)N2C)Oc1ccc(cc1)Cl
InChI InChI=1S/C18H24ClNO3/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3
InChI Key WTPAXDRULIZRDJ-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel