Geometry & MOs

Info

ID:	62846
PubChem CID:	26737235
Reduced:	N5O5C18H21 (1)
Stoich.:	A5B5C18D21 (1)
Weight, g/mol:	381.18009
ΔH_f, kcal/mol:	-55.48
Dipole, Da:	8.38
IP(EA), eV:	-8.83(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C3=NC=CC=N3)OC

DOS

IR

Vibrations