Geometry & MOs

Info

ID:

334670

PubChem CID:

127253345

Reduced:

N4O6C35H48 (1)

Stoich.:

A4B6C35D48 (1)

Weight, g/mol:

488.2078

ΔHf, kcal/mol:

-209.55

Dipole, Da:

8.61

IP(EA), eV:

 -8.38(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5'R)-3'-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)NC[C@@H]4CCCN5[C@@H]4CCCC5)OC)OC)OC

DOS

IR

Vibrations