Geometry & MOs

Info

ID:

132691

PubChem CID:

51402425

Reduced:

N3O6H12C17 (1)

Stoich.:

A3B6C12D17 (1)

Weight, g/mol:

379.160852

ΔHf, kcal/mol:

-33.47

Dipole, Da:

6.84

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.766627

Charge, e:

 0

Chem-info

IUPAC name:

(8S,8aS)-6-amino-8-(2,4-difluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=CC(=O)C(=O)NNC(=O)C2=CC=CC=C2[N+](=O)[O-])[O-]

DOS

IR

Vibrations