Geometry & MOs

Info

ID:

193667

PubChem CID:

78422142

Reduced:

ClSO2N5H27C28 (1)

Stoich.:

ABC2D5E27F28 (1)

Weight, g/mol:

542.08615

ΔHf, kcal/mol:

68.07

Dipole, Da:

16.0

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754138

Charge, e:

 1

Chem-info

IUPAC name:

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]-N'-[(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]acetohydrazide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2NNC([NH+]2C3=CC=C(C=C3)Cl)SCC(=O)NNC=C4C(=O)C=CC5=CC=CC=C54

DOS

IR

Vibrations