[3H]pentazocine   Click here for help

GtoPdb Ligand ID: 6683

 Ligand is labelled  Ligand is radioactive
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 1
Rotatable bonds 2
Topological polar surface area 23.47
Molecular weight 285.21
XLogP 3.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CCN1CCC2(C(C1Cc1c2cc(cc1)O)C)C)C
Isomeric SMILES CC(=CCN1CC[C@]2([C@@H]([C@@H]1Cc1c2c([3H])c(c(c1)[3H])O)C)C)C
InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1/i6T,12T
InChI Key VOKSWYLNZZRQPF-BXKNQVALSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
ChEMBL Ligand CHEMBL2311194
GtoPdb PubChem SID 178103295
PubChem CID 71717297
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