A68930   

GtoPdb Ligand ID: 6077

Synonyms: A 68930 | A 70108 | A 70360 | A-68930 | A-70108 | A-70360 | A70108 | A70360
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 75.71
Molecular weight 271.12
XLogP 2.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCC1OC(Cc2c1ccc(c2O)O)c1ccccc1
Isomeric SMILES NC[C@@H]1O[C@@H](Cc2c1ccc(c2O)O)c1ccccc1
InChI InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m0/s1
InChI Key SUHGRZPINGKYNV-GJZGRUSLSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1R,3S)-1-(aminomethyl)-3-phenylisochroman-5,6-diol
Synonyms
A 68930 | A 70108 | A 70360 | A-68930 | A-70108 | A-70360 | A70108 | A70360
Database Links
ChEMBL Ligand CHEMBL86931
GtoPdb PubChem SID 178102698
PubChem CID 122324
Search Google for chemical match using the InChIKey SUHGRZPINGKYNV-GJZGRUSLSA-N
Search Google for chemicals with the same backbone SUHGRZPINGKYNV
Search UniChem for chemical match using the InChIKey SUHGRZPINGKYNV-GJZGRUSLSA-N
Search UniChem for chemicals with the same backbone SUHGRZPINGKYNV
Wikipedia A-68930