Geometry & MOs

Info

ID:	195801
PubChem CID:	78732543
Reduced:	N3O4C23H28 (1)
Stoich.:	A3B4C23D28 (1)
Weight, g/mol:	409.200156
ΔH_f, kcal/mol:	-99.95
Dipole, Da:	4.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757271
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1CC2=CC=CC=C2C[NH+]1CC(=O)NC3=CC=C(C=C3)N4CCOCC4

DOS

IR

Vibrations