Geometry & MOs

Info

ID:	71471
PubChem CID:	48414927
Reduced:	O2F3N6C18H19 (1)
Stoich.:	A2B3C6D18E19 (1)
Weight, g/mol:	355.189592
ΔH_f, kcal/mol:	-77.86
Dipole, Da:	5.38
IP(EA), eV:	-8.88(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]oxolane-2-carboxamide

Drug info:

PubChemData

Smile

COC1=NN=C(C=C1)N2C(=C(C=N2)C(=O)N3CCN(CC3)CCC#C)C(F)(F)F

DOS

IR

Vibrations