Geometry & MOs

Info

ID:	71196
PubChem CID:	48414432
Reduced:	O2F3N3C16H18 (1)
Stoich.:	A2B3C3D16E18 (1)
Weight, g/mol:	324.110791
ΔH_f, kcal/mol:	-155.85
Dipole, Da:	3.29
IP(EA), eV:	-9.03(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[4-(difluoromethylsulfanyl)phenyl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CN=C(C=C2)OCC(F)(F)F

DOS

IR

Vibrations