Geometry & MOs

Info

ID:	193910
PubChem CID:	78455149
Reduced:	O2N3C20H28 (1)
Stoich.:	A2B3C20D28 (1)
Weight, g/mol:	512.194085
ΔH_f, kcal/mol:	-21.86
Dipole, Da:	3.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.048635
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(4-methoxyphenyl)-2-[[4-methylsulfonyl-1-(morpholine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate

Drug info:

PubChemData

Smile

CC(C)C(=O)NCC(C1=CC=CO1)[NH+]2CCN(CC2)C3=CC=CC=C3

DOS

IR

Vibrations