Geometry & MOs

Info

ID:	71369
PubChem CID:	48414705
Reduced:	N3O3C20H27 (1)
Stoich.:	A3B3C20D27 (1)
Weight, g/mol:	418.16166
ΔH_f, kcal/mol:	-78.16
Dipole, Da:	5.51
IP(EA), eV:	-8.78(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-but-3-ynylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1=CC=CC(=C1)C(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations