Geometry & MOs

Info

ID:	169568
PubChem CID:	75120861
Reduced:	SO3N5C28H31 (1)
Stoich.:	AB3C5D28E31 (1)
Weight, g/mol:	523.180874
ΔH_f, kcal/mol:	33.77
Dipole, Da:	8.65
IP(EA), eV:	-8.21(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(NNC2SCC(=O)NNC=C3C=CC=C(C3=O)CC=C)C4=CC=CC=C4

DOS

IR

Vibrations