Geometry & MOs

Info

ID:

193669

PubChem CID:

78422161

Reduced:

SN5O5C22H30 (1)

Stoich.:

AB5C5D22E30 (1)

Weight, g/mol:

522.217501

ΔHf, kcal/mol:

-71.53

Dipole, Da:

10.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.432942

Charge, e:

 1

Chem-info

IUPAC name:

N'-[(5-ethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]acetohydrazide

Drug info:

PubChemData

Smile

CC[NH+]1C(NNC1SCC(=O)NNC=C2C=CC(=O)C(=C2)OC)C3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations