Geometry & MOs

Info

ID:	71684
PubChem CID:	48415200
Reduced:	N2O2F3H19C20 (1)
Stoich.:	A2B2C3D19E20 (1)
Weight, g/mol:	342.169191
ΔH_f, kcal/mol:	-126.5
Dipole, Da:	3.82
IP(EA), eV:	-9.29(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=C(O2)C3=CC(=CC=C3)C(F)(F)F

DOS

IR

Vibrations