Geometry & MOs

Info

ID:	191848
PubChem CID:	78194440
Reduced:	N4O8C35H48 (1)
Stoich.:	A4B8C35D48 (1)
Weight, g/mol:	404.04846
ΔH_f, kcal/mol:	-329.61
Dipole, Da:	6.56
IP(EA), eV:	-8.86(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3a-(iodomethyl)-6,9a-dimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)C1=NC2=C(C=CC(=C2)OC)C(=C1)OC3CC(N(C3)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4C=C)C(=O)O

DOS

IR

Vibrations