Geometry & MOs

Info

ID:	46601
PubChem CID:	10525495
Reduced:	TcN2S2O5C10H17 (1)
Stoich.:	AB2C2D5E10F17 (1)
Weight, g/mol:	408.165837
ΔH_f, kcal/mol:	26.53
Dipole, Da:	6.74
IP(EA), eV:	-7.43(-5.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4S,5R)-5-(benzotriazol-1-ylmethyl)-3-(4-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine

Drug info:

PubChemData

Smile

C(C[N-][C@H](CC(=O)O)C[S-])N[C@H](CC(=O)O)C[S-].O=[99Tc+3]

DOS

IR

Vibrations