Geometry & MOs

Info

ID:

187173

PubChem CID:

77539398

Reduced:

N7O8C47H61 (1)

Stoich.:

A7B8C47D61 (1)

Weight, g/mol:

348.109705

ΔHf, kcal/mol:

-263.9

Dipole, Da:

5.21

IP(EA), eV:

 -8.8(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-(fluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC(=CC=C2)OC3=CC=C(C=C3)OC)NC(=O)C(C(C)(C)C)NC(=O)O)O)N4CCN(C4=O)CC5=CC=CC(=N5)C

DOS

IR

Vibrations