Geometry & MOs

Info

ID:	195829
PubChem CID:	78736853
Reduced:	OSN4C14H17 (1)
Stoich.:	ABC4D14E17 (1)
Weight, g/mol:	305.197751
ΔH_f, kcal/mol:	75.05
Dipole, Da:	4.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753934
Charge, e:	1

Chem-info

IUPAC name:

2-amino-6-butyl-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

Drug info:

PubChemData

Smile

C1CCC2(CC1)C3(C2(C4([NH+]=C3N)OCCS4)C#N)C#N

DOS

IR

Vibrations