SKF-81297   

GtoPdb Ligand ID: 938

Synonyms: R(+)SKF81297 | SKF 81297 | SKF-81,297
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 52.49
Molecular weight 289.09
XLogP 3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Oc1c(O)cc2c(c1Cl)CCNCC2c1ccccc1
Isomeric SMILES Oc1c(O)cc2c(c1Cl)CCNCC2c1ccccc1
InChI InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2
InChI Key GHWJEDJMOVUXEC-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Synonyms
R(+)SKF81297 | SKF 81297 | SKF-81,297
Database Links
CAS Registry No. 71636-61-8 (source: Scifinder)
ChEMBL Ligand CHEMBL353335
GtoPdb PubChem SID 135651051
PubChem CID 1218
Search Google for chemical match using the InChIKey GHWJEDJMOVUXEC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GHWJEDJMOVUXEC
Search UniChem for chemical match using the InChIKey GHWJEDJMOVUXEC-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GHWJEDJMOVUXEC
Wikipedia SKF-81297