ML380   Click here for help

GtoPdb Ligand ID: 8687

Synonyms: VU0481443-3
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 94.75
Molecular weight 494.16
XLogP 4.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN(C(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cn[nH]2)Cc1ccccc1C(F)(F)F
Isomeric SMILES CCN(C(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cn[nH]2)Cc1ccccc1C(F)(F)F
InChI InChI=1S/C23H25F3N4O3S/c1-2-29(15-17-5-3-4-6-20(17)23(24,25)26)22(31)16-9-11-30(12-10-16)34(32,33)19-7-8-21-18(13-19)14-27-28-21/h3-8,13-14,16H,2,9-12,15H2,1H3,(H,27,28)
InChI Key FJPQEOQGIZSLES-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
VU0481443-3
Database Links Click here for help
GtoPdb PubChem SID 252166887
PubChem CID 71737672
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