Geometry & MOs

Info

ID:

192223

PubChem CID:

78248012

Reduced:

O6C21H23 (1)

Stoich.:

A6B21C23 (1)

Weight, g/mol:

492.152792

ΔHf, kcal/mol:

-161.66

Dipole, Da:

1.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.578059

Charge, e:

 1

Chem-info

IUPAC name:

3-[(4-methoxyphenyl)methylsulfanyl]-13-methyl-7-phenyl-16-thia-2,4,5,7-tetraza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,10(15)-trien-8-one

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)C(=CC2=CC(=C(C=C2)OC)OC)C(=O)[O-])OCC

DOS

IR

Vibrations