Geometry & MOs

Info

ID:	335180
PubChem CID:	127254041
Reduced:	N3O7H21C25 (1)
Stoich.:	A3B7C21D25 (1)
Weight, g/mol:	383.159354
ΔH_f, kcal/mol:	-222.46
Dipole, Da:	6.29
IP(EA), eV:	-9.27(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methoxypurin-9-yl)ethanone

Drug info:

PubChemData

Smile

CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)/C(=C(/C)\NC4=CC5=C(C=C4)NC(=O)N5)/C3=O)O2)C)C(=O)C)O

DOS

IR

Vibrations