Geometry & MOs

Info

ID:	195799
PubChem CID:	78732391
Reduced:	ClN2O2C22H26 (1)
Stoich.:	AB2C2D22E26 (1)
Weight, g/mol:	423.215806
ΔH_f, kcal/mol:	-28.98
Dipole, Da:	5.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.138700
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C=CC(=O)NC2CC[NH+](CC2)CC3=CC=C(C=C3)Cl

DOS

IR

Vibrations