Geometry & MOs

Info

ID:

334535

PubChem CID:

127253210

Reduced:

N5O5C23H23 (1)

Stoich.:

A5B5C23D23 (1)

Weight, g/mol:

596.211171

ΔHf, kcal/mol:

-23.08

Dipole, Da:

16.97

IP(EA), eV:

 -9.52(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@H]2CN(C[C@H]1C3=CC=C(C(=O)N3C2)[N+](=O)[O-])C(=O)CCCC4=NC(=O)C5=CC=CC=C5N4

DOS

IR

Vibrations