NV-31   Click here for help

GtoPdb Ligand ID: 2375

Compound class: Synthetic organic
Comment: Note that the ChEMBL entry linked to above represents the compound with charges on the sulphur and oxygen atoms.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 56.51
Molecular weight 190.1
XLogP 0.45
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 CC(C1(O)CCS(=O)CC1)(C)C
Isomeric SMILES CC(C1(O)CCS(=O)CC1)(C)C
InChI InChI=1S/C9H18O2S/c1-8(2,3)9(10)4-6-12(11)7-5-9/h10H,4-7H2,1-3H3
InChI Key BKPWCHDEUGQJRG-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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Molecular structure representations generated using Open Babel