Geometry & MOs

Info

ID:	71206
PubChem CID:	48414450
Reduced:	ON3C21H25 (1)
Stoich.:	AB3C21D25 (1)
Weight, g/mol:	341.173942
ΔH_f, kcal/mol:	47.97
Dipole, Da:	2.96
IP(EA), eV:	-8.46(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(4-but-3-ynylpiperazin-1-yl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

CC1=CC=C(N1C2=CC=C(C=C2)C(=O)N3CCN(CC3)CCC#C)C

DOS

IR

Vibrations