Geometry & MOs

Info

ID:

124922

PubChem CID:

50903572

Reduced:

N2S2O3H16C17 (1)

Stoich.:

A2B2C3D16E17 (1)

Weight, g/mol:

543.22436

ΔHf, kcal/mol:

-3.19

Dipole, Da:

8.28

IP(EA), eV:

 -8.87(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(5R)-5-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione

Drug info:

PubChemData

Smile

C1C[C@@H]2C[C@H]1[C@H]3[C@H]2SC4=C([C@@H]3C5=CC(=CC=C5)[N+](=O)[O-])SC(=O)N4

DOS

IR

Vibrations