Geometry & MOs

Info

ID:	124926
PubChem CID:	50904078
Reduced:	O2N4C22H25 (1)
Stoich.:	A2B4C22D25 (1)
Weight, g/mol:	433.098394
ΔH_f, kcal/mol:	-15.37
Dipole, Da:	6.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758836
Charge, e:	0

Chem-info

IUPAC name:

(2-oxo-2-thiophen-2-ylethyl) 2-[(1R,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate

Drug info:

PubChemData

Smile

C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C(=O)[C@H](CC4=CNC5=CC=CC=C54)[NH3+]

DOS

IR

Vibrations