AR234960   Click here for help

GtoPdb Ligand ID: 7039

Synonyms: AR 234960 | AR-234960
Compound class: Synthetic organic
Comment: Reference [1] specifies that this compound is a racemate. We show the structure here without specified stereochemistry to represent the mixture. AR234960 is a mixture of two diastereomers, trans in relation to each other.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 117.5
Molecular weight 555.2
XLogP 4.1
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(ccc1S(=O)(=O)N1CC(C(C1)c1cccc(c1)F)CN1CCN(CC1)c1ccccn1)[N+](=O)[O-]
Isomeric SMILES COc1cc(ccc1S(=O)(=O)N1CC(C(C1)c1cccc(c1)F)CN1CCN(CC1)c1ccccn1)[N+](=O)[O-]
InChI InChI=1S/C27H30FN5O5S/c1-38-25-16-23(33(34)35)8-9-26(25)39(36,37)32-18-21(24(19-32)20-5-4-6-22(28)15-20)17-30-11-13-31(14-12-30)27-7-2-3-10-29-27/h2-10,15-16,21,24H,11-14,17-19H2,1H3
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Molecular structure representations generated using Open Babel