Geometry & MOs

Info

ID:	234734
PubChem CID:	92303403
Reduced:	SO2N3C21H25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	387.169525
ΔH_f, kcal/mol:	-22.28
Dipole, Da:	1.42
IP(EA), eV:	-8.88(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(=O)N(CCC1=CSC2=NC(=CN12)C3=CC=CC=C3)C[C@H]4CCCO4

DOS

IR

Vibrations