AC-7954   Click here for help

GtoPdb Ligand ID: 2151

Synonyms: AC 7954 | AC7954
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 0
Rotatable bonds 4
Topological polar surface area 29.54
Molecular weight 329.12
XLogP 4.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(CCC1(OC(=O)c2c(C1)cccc2)c1ccc(cc1)Cl)C
Isomeric SMILES CN(CCC1(OC(=O)c2c(C1)cccc2)c1ccc(cc1)Cl)C
InChI InChI=1S/C19H20ClNO2/c1-21(2)12-11-19(15-7-9-16(20)10-8-15)13-14-5-3-4-6-17(14)18(22)23-19/h3-10H,11-13H2,1-2H3
InChI Key HIVBATDUVFEJFZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(4-chlorophenyl)-3-(2-dimethylaminoethyl)isochroman-1-one
Synonyms Click here for help
AC 7954 | AC7954
Database Links Click here for help
BindingDB Ligand 50164424
CAS Registry No. 734528-95-1 (source: Scifinder)
ChEMBL Ligand CHEMBL192359
GtoPdb PubChem SID 135649883
PubChem CID 9797568
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