Geometry & MOs

Info

ID:	38451
PubChem CID:	8085536
Reduced:	NCl2O2C14H20 (1)
Stoich.:	AB2C2D14E20 (1)
Weight, g/mol:	415.25834
ΔH_f, kcal/mol:	-70.29
Dipole, Da:	3.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754835
Charge, e:	0

Chem-info

IUPAC name:

2-[5-[(2R)-butan-2-yl]-11-tert-butyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)C[C@H](COC2=C(C=CC(=C2)Cl)Cl)O

DOS

IR

Vibrations