Geometry & MOs

Info

ID:	438670
PubChem CID:	135228420
Reduced:	SO5N8C24H36 (1)
Stoich.:	AB5C8D24E36 (1)
Weight, g/mol:	452.172956
ΔH_f, kcal/mol:	-144.63
Dipole, Da:	6.85
IP(EA), eV:	-9.51(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-5-[(4-isothiocyanatophenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid

Drug info:

PubChemData

Smile

C1CN(CCN(C(CN(CCN1CC(=O)N)CC(=O)O)CC2=CC=C(C=C2)SC#N)CC(=O)N)CC(=O)N

DOS

IR

Vibrations