BNTX   Click here for help

GtoPdb Ligand ID: 1634

Synonyms: 7-benzylidenenaltrexone | Bntx-7
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 70
Molecular weight 429.19
XLogP 2.24
No. Lipinski's rules broken 0
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Canonical SMILES O=C1C(=Cc2ccccc2)CC2(C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O)O
Isomeric SMILES O=C1/C(=C\c2ccccc2)/C[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O
InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/b19-12-/t21-,25+,26+,27-/m1/s1
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