Geometry & MOs

Info

ID:	438669
PubChem CID:	135228419
Reduced:	N3O4C10H13 (1)
Stoich.:	A3B4C10D13 (1)
Weight, g/mol:	548.252937
ΔH_f, kcal/mol:	-85.09
Dipole, Da:	2.86
IP(EA), eV:	-9.66(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4,7,10-tris(2-amino-2-oxoethyl)-3-[(4-thiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Drug info:

PubChemData

Smile

CC(NC(=O)/C=C\C(=O)N=O)N1CCCC1=O

DOS

IR

Vibrations