Geometry & MOs

Info

ID:	187621
PubChem CID:	77598150
Reduced:	N3O3C24H29 (1)
Stoich.:	A3B3C24D29 (1)
Weight, g/mol:	542.06487
ΔH_f, kcal/mol:	-68.12
Dipole, Da:	5.59
IP(EA), eV:	-8.8(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-aminopyrrolidine-1-carbonyl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-6,7-dihydro-4H-thieno[2,3-c]azepin-8-one

Drug info:

PubChemData

Smile

CC(=O)C1=CC=CC(=C1)C2CCC3C(C2)NNC3NC(=O)CC4=CC(=CC=C4)OC

DOS

IR

Vibrations