Geometry & MOs

Info

ID:	159956
PubChem CID:	57299401
Reduced:	OSN2C9H12 (1)
Stoich.:	ABC2D9E12 (1)
Weight, g/mol:	458.262816
ΔH_f, kcal/mol:	-19.25
Dipole, Da:	0.54
IP(EA), eV:	-9.26(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[6-(dicarboxymethyl)-1,6-diazacyclooctadec-1-yl]propanedioic acid

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)CC(=O)NCCS

DOS

IR

Vibrations