Geometry & MOs

Info

ID:

84367

PubChem CID:

49866051

Reduced:

SCl2N3O7H21C24 (1)

Stoich.:

AB2C3D7E21F24 (1)

Weight, g/mol:

602.299202

ΔHf, kcal/mol:

-214.64

Dipole, Da:

6.58

IP(EA), eV:

 -8.99(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl (3S,6R,11aS)-3-benzyl-7,8,10-trimethoxy-9-methyl-4-oxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

C1O[C@H]([C@@H](O1)C(=O)N[C@@H](CC2=CC=C(C=C2)OCC3=C(C=CC=C3Cl)Cl)C(=O)O)C(=O)NC4=NC=CS4

DOS

IR

Vibrations