Geometry & MOs

Info

ID:	170584
PubChem CID:	75256584
Reduced:	SN5O5C27H29 (1)
Stoich.:	AB5C5D27E29 (1)
Weight, g/mol:	536.196765
ΔH_f, kcal/mol:	-64.34
Dipole, Da:	8.08
IP(EA), eV:	-8.6(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[2-[[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(NNC2SCC(=O)NN=CC3=CC=CC=C3OCC(=O)O)C4=CC=CC=C4

DOS

IR

Vibrations