alsterpaullone 2-cyanoethyl   Click here for help

GtoPdb Ligand ID: 5926

Synonyms: alsterpaullone derivative7
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 111.82
Molecular weight 346.11
XLogP 2.56
No. Lipinski's rules broken 0
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Canonical SMILES N#CCCc1ccc2c(c1)c1[nH]c3c(c1CC(=O)N2)cc(cc3)[N+](=O)[O-]
Isomeric SMILES N#CCCc1ccc2c(c1)c1[nH]c3c(c1CC(=O)N2)cc(cc3)[N+](=O)[O-]
InChI InChI=1S/C19H14N4O3/c20-7-1-2-11-3-5-17-15(8-11)19-14(10-18(24)21-17)13-9-12(23(25)26)4-6-16(13)22-19/h3-6,8-9,22H,1-2,10H2,(H,21,24)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
alsterpaullone derivative7
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9687664
Reactome Reaction Reactome logo R-HSA-9687724
Other databases
CAS Registry No. 852527-97-0
ChEMBL Ligand CHEMBL260138
GtoPdb PubChem SID 178102549
PubChem CID 16760286
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