Geometry & MOs

Info

ID:	236077
PubChem CID:	92711458
Reduced:	N2O7C23H28 (1)
Stoich.:	A2B7C23D28 (1)
Weight, g/mol:	412.199822
ΔH_f, kcal/mol:	-237.62
Dipole, Da:	6.18
IP(EA), eV:	-8.27(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)CN2CCC3=CC(=C(C=C3[C@H]2CC(=O)O)OC)OC)OC

DOS

IR

Vibrations