Geometry & MOs

Info

ID:	159641
PubChem CID:	57288569
Reduced:	PN2O4C5H10 (1)
Stoich.:	AB2C4D5E10 (1)
Weight, g/mol:	422.195405
ΔH_f, kcal/mol:	-164.41
Dipole, Da:	6.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.981569
Charge, e:	0

Chem-info

IUPAC name:

benzyl 3-amino-4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butanoate

Drug info:

PubChemData

Smile

CC(=C([N+]#N)OP(=O)(C)OC)O

DOS

IR

Vibrations