Geometry & MOs

Info

ID:	63416
PubChem CID:	26758287
Reduced:	ClN3O5H14C20 (1)
Stoich.:	AB3C5D14E20 (1)
Weight, g/mol:	400.149518
ΔH_f, kcal/mol:	-128.03
Dipole, Da:	9.67
IP(EA), eV:	-9.33(-2.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methoxy-3-nitro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=CC(=C(C=C1)C#N)Cl)OC(=O)CN2C(=O)C3=CC=CC=C3C2=O

DOS

IR

Vibrations