Geometry & MOs

Info

ID:	133369
PubChem CID:	51516497
Reduced:	SN3O4C20H24 (1)
Stoich.:	AB3C4D20E24 (1)
Weight, g/mol:	403.200825
ΔH_f, kcal/mol:	-110.66
Dipole, Da:	2.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768062
Charge, e:	0

Chem-info

IUPAC name:

(8R,8aS)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC2=C(N=C(NC2=O)SCC(=O)N3CCCCCC3)[O-]

DOS

IR

Vibrations