Geometry & MOs

Info

ID:	169400
PubChem CID:	75101251
Reduced:	S2O3N4C28H30 (1)
Stoich.:	A2B3C4D28E30 (1)
Weight, g/mol:	374.212491
ΔH_f, kcal/mol:	-26.85
Dipole, Da:	5.08
IP(EA), eV:	-8.28(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-[(2-chlorophenyl)methyl]azepan-2-one

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)CN2CC(CC2C(=O)NC3=CC4=C(C=C3)SC(=N4)C)SC5=CC=CC=N5)OC

DOS

IR

Vibrations