Geometry & MOs

Info

ID:	170585
PubChem CID:	75256585
Reduced:	SN5O5C27H30 (1)
Stoich.:	AB5C5D27E30 (1)
Weight, g/mol:	531.230411
ΔH_f, kcal/mol:	-51.54
Dipole, Da:	12.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754567
Charge, e:	0

Chem-info

IUPAC name:

4-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)[NH+]2C(NNC2SCC(=O)NN=CC3=CC=CC=C3OCC(=O)O)C4=CC=CC=C4

DOS

IR

Vibrations