Geometry & MOs

Info

ID:

398730

PubChem CID:

135035128

Reduced:

FN8O9C55H57 (1)

Stoich.:

AB8C9D55E57 (1)

Weight, g/mol:

318.146724

ΔHf, kcal/mol:

-306.98

Dipole, Da:

4.44

IP(EA), eV:

 -8.88(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-oxocyclohex-2-en-1-yl]acetate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CCC(=O)N3CC4=CC=CC=C4C5=NN(C=C5C6=CC=CC=C63)C7=CC=C(C=C7)[18F]

DOS

IR

Vibrations