Geometry & MOs

Info

ID:	21002
PubChem CID:	586700
Reduced:	O3N4C16H20 (1)
Stoich.:	A3B4C16D20 (1)
Weight, g/mol:	316.153541
ΔH_f, kcal/mol:	-71.53
Dipole, Da:	0.89
IP(EA), eV:	-9.34(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[2-[4-(cyanomethyl)piperazin-1-yl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)NC(=O)CN2CCN(CC2)CC#N

DOS

IR

Vibrations