Geometry & MOs

Info

ID:	166426
PubChem CID:	74688709
Reduced:	SO2N6H19C23 (1)
Stoich.:	AB2C6D19E23 (1)
Weight, g/mol:	442.121195
ΔH_f, kcal/mol:	211.79
Dipole, Da:	5.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.886450
Charge, e:	0

Chem-info

IUPAC name:

2-benzyl-6-imino-8-(5-nitrothiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

Drug info:

PubChemData

Smile

C1C=C2C(C[NH+]1CC3=CC=CC=C3)C(C(C(=N)C2C#N)(C#N)C#N)C4=CC=C(S4)[N+](=O)[O-]

DOS

IR

Vibrations