Geometry & MOs

Info

ID:	141547
PubChem CID:	52893072
Reduced:	NCl2O5C21H21 (1)
Stoich.:	AB2C5D21E21 (1)
Weight, g/mol:	404.1139
ΔH_f, kcal/mol:	-179.33
Dipole, Da:	6.49
IP(EA), eV:	-8.43(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(1S)-2-(2-chloropyridine-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

Drug info:

PubChemData

Smile

COC1=C(C=C2[C@H](N(CCC2=C1)C(=O)C3=C(C=C(C=C3)Cl)Cl)CC(=O)OC)OC

DOS

IR

Vibrations