Geometry & MOs

Info

ID:	234736
PubChem CID:	92303406
Reduced:	N3O5C20H23 (1)
Stoich.:	A3B5C20D23 (1)
Weight, g/mol:	409.135031
ΔH_f, kcal/mol:	-139.95
Dipole, Da:	8.11
IP(EA), eV:	-9.22(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C(=O)N([C@H]1C2=CC=C(C=C2)OC)CCCN3C=CN=C3)O

DOS

IR

Vibrations