Geometry & MOs

Info

ID:	380561
PubChem CID:	134971043
Reduced:	IO5H13C16 (1)
Stoich.:	AB5C13D16 (1)
Weight, g/mol:	414.226705
ΔH_f, kcal/mol:	-113.13
Dipole, Da:	8.59
IP(EA), eV:	-9.64(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,6R,12Z)-12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1OCC2=CC=CC=C2)I)C=O)C(=O)O

DOS

IR

Vibrations