ATC0065   Click here for help

GtoPdb Ligand ID: 1304

Synonyms: ATC 0065 | ATC-0065
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 62.31
Molecular weight 551.15
XLogP 7.14
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Brc1ccc(c(c1)OC(F)(F)F)CCNC1CCC(CC1)Nc1nc2ccccc2c(n1)N(C)C
Isomeric SMILES Brc1ccc(c(c1)OC(F)(F)F)CCN[C@@H]1CC[C@@H](CC1)Nc1nc2ccccc2c(n1)N(C)C
InChI InChI=1S/C25H29BrF3N5O/c1-34(2)23-20-5-3-4-6-21(20)32-24(33-23)31-19-11-9-18(10-12-19)30-14-13-16-7-8-17(26)15-22(16)35-25(27,28)29/h3-8,15,18-19,30H,9-14H2,1-2H3,(H,31,32,33)/t18-,19+
InChI Key FWKVXHBRMCTKHZ-KDURUIRLSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
ATC 0065 | ATC-0065
Database Links Click here for help
CAS Registry No. 509145-82-8 (source: Scifinder)
GtoPdb PubChem SID 135649969
PubChem CID 11238212
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