Geometry & MOs

Info

ID:	71721
PubChem CID:	48415259
Reduced:	ON5C23H33 (1)
Stoich.:	AB5C23D33 (1)
Weight, g/mol:	338.144199
ΔH_f, kcal/mol:	31.68
Dipole, Da:	3.24
IP(EA), eV:	-8.9(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanone

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C(=CC(=N2)C(C)C)C(=O)N3CCN(CC3)CCC#C)C(C)(C)C

DOS

IR

Vibrations