Geometry & MOs

Info

ID:	152590
PubChem CID:	56311560
Reduced:	SO3N4C20H22 (1)
Stoich.:	AB3C4D20E22 (1)
Weight, g/mol:	438.237939
ΔH_f, kcal/mol:	-1.42
Dipole, Da:	2.53
IP(EA), eV:	-8.59(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=NC(=NO2)C3=CC=CS3)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations