Geometry & MOs

Info

ID:	335465
PubChem CID:	127254327
Reduced:	OSN3C18H19 (1)
Stoich.:	ABC3D18E19 (1)
Weight, g/mol:	571.1293
ΔH_f, kcal/mol:	25.66
Dipole, Da:	1.37
IP(EA), eV:	-8.53(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R,4S)-2-(1-adamantyl)-4-(3-bromophenyl)-5-cyano-2-hydroxy-3-isoquinolin-2-ium-2-yl-3,4-dihydro-1H-pyridine-6-thiolate

Drug info:

PubChemData

Smile

CC1=CC=C(N1CC(=O)NCC2=CC(=CC=C2)C3=NC=CS3)C

DOS

IR

Vibrations