(+)-S-14297   Click here for help

GtoPdb Ligand ID: 955

Synonyms: (+)S14297
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 12.47
Molecular weight 273.21
XLogP 3.5
No. Lipinski's rules broken 0

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
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Canonical SMILES CCCN(C1CCc2c(C1)cc1c(c2)CCO1)CCC
Isomeric SMILES CCCN(C1CCc2c(C1)cc1c(c2)CCO1)CCC
InChI InChI=1S/C18H27NO/c1-3-8-19(9-4-2)17-6-5-14-11-15-7-10-20-18(15)13-16(14)12-17/h11,13,17H,3-10,12H2,1-2H3
InChI Key IJICKINLCUKIHY-UHFFFAOYSA-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/)

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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel