Geometry & MOs

Info

ID:	169570
PubChem CID:	75120863
Reduced:	ClSO2N5C27H30 (1)
Stoich.:	ABC2D5E27F30 (1)
Weight, g/mol:	698.96619
ΔH_f, kcal/mol:	22.52
Dipole, Da:	4.82
IP(EA), eV:	-8.51(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4-diiodo-6-[[[2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate

Drug info:

PubChemData

Smile

C1CCC(CC1)N2C(NNC2SCC(=O)NNC=C3C(=O)C=CC4=CC=CC=C43)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations