Geometry & MOs

Info

ID:	59036
PubChem CID:	24770477
Reduced:	O10H20C21 (1)
Stoich.:	A10B20C21 (1)
Weight, g/mol:	458.329063
ΔH_f, kcal/mol:	-370.16
Dipole, Da:	1.73
IP(EA), eV:	-9.73(-2.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-acetylsulfanylundecyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate

Drug info:

PubChemData

Smile

C[C@@H]1CC(=O)[C@H]([C@]2(O1)C3=C([C@@H]([C@@H](O2)CC(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O

DOS

IR

Vibrations