Geometry & MOs

Info

ID:	165576
PubChem CID:	74570014
Reduced:	O4N5C26H29 (1)
Stoich.:	A4B5C26D29 (1)
Weight, g/mol:	284.088495
ΔH_f, kcal/mol:	1.8
Dipole, Da:	11.53
IP(EA), eV:	-6.68(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one

Drug info:

PubChemData

Smile

C[NH+](CC1=CC(=CC=C1)OC2CCN(CC2)C(=O)C3=CN=C4C=CC=C[NH+]4C3=O)CC5=NOC=C5

DOS

IR

Vibrations