[3H]CGP61594   

GtoPdb Ligand ID: 4079

Synonyms: [3H]CGP 61594
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 90.79
Molecular weight 419.06
XLogP 3.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES [N-]=[N+]=Nc1ccc(cc1)CC(=O)NC1CC(Nc2c1c(Cl)cc(c2)Cl)C(=O)O
Isomeric SMILES [N-]=[N+]=Nc1ccc(cc1)CC(=O)NC1CC(Nc2c1c(Cl)cc(c2)Cl)C(=O)O
InChI InChI=1S/C18H15Cl2N5O3/c19-10-6-12(20)17-13(7-10)22-15(18(27)28)8-14(17)23-16(26)5-9-1-3-11(4-2-9)24-25-21/h1-4,6-7,14-15,22H,5,8H2,(H,23,26)(H,27,28)
InChI Key OVAIIHUWSLJJPO-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[2-(4-azidophenyl)acetamido]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
Synonyms
[3H]CGP 61594
Database Links
GtoPdb PubChem SID 178100902
PubChem CID 10025114
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