Geometry & MOs

Info

ID:

192240

PubChem CID:

78248185

Reduced:

SN2O4H19C24 (1)

Stoich.:

AB2C4D19E24 (1)

Weight, g/mol:

400.133102

ΔHf, kcal/mol:

-13.41

Dipole, Da:

8.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.050152

Charge, e:

 1

Chem-info

IUPAC name:

2-[4-(4-methoxyphenyl)-3,5-dioxo-8-thia-4-aza-6-azoniatricyclo[7.5.0.02,7]tetradeca-1(9),6-dien-6-yl]acetamide

Drug info:

PubChemData

Smile

CCN1C(=O)C(=CC2=C(C=CC3=CC=CC=C32)OC)SC1=NC4=CC=C(C=C4)C(=O)[O-]

DOS

IR

Vibrations