Geometry & MOs

Info

ID:

169573

PubChem CID:

75121041

Reduced:

SN5O7C28H33 (1)

Stoich.:

AB5C7D28E33 (1)

Weight, g/mol:

498.136664

ΔHf, kcal/mol:

-115.76

Dipole, Da:

6.25

IP(EA), eV:

 -7.97(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C2NNC(N2C3=CC=CC=C3)SCC(=O)NNC=C4C=C(C(=O)C(=C4)OC)OC

DOS

IR

Vibrations