Geometry & MOs

Info

ID:	81656
PubChem CID:	49854973
Reduced:	NSO4C16H27 (1)
Stoich.:	ABC4D16E27 (1)
Weight, g/mol:	480.23727
ΔH_f, kcal/mol:	-206.98
Dipole, Da:	6.06
IP(EA), eV:	-8.9(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,5aR,9aR)-2,5-bis(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-4,5a,6,7,8,9,9a,10-octahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

Drug info:

PubChemData

Smile

C1COC(=O)[C@H]1NC(=O)CC(=O)CCCCCCCCCS

DOS

IR

Vibrations