Geometry & MOs

Info

ID:	438672
PubChem CID:	135228422
Reduced:	OCl2N2C16H16 (1)
Stoich.:	AB2C2D16E16 (1)
Weight, g/mol:	779.290839
ΔH_f, kcal/mol:	10.24
Dipole, Da:	3.02
IP(EA), eV:	-8.86(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-[4,7,10-tris[2-(carboxymethylamino)-2-oxoethyl]-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid

Drug info:

PubChemData

Smile

C/C(=C\C=C(\C1(CCC2=C(C1=O)C=CC(=N2)Cl)C)/N=C)/Cl

DOS

IR

Vibrations