Geometry & MOs

Info

ID:	318561
PubChem CID:	126651899
Reduced:	O5N6C25H32 (1)
Stoich.:	A5B6C25D32 (1)
Weight, g/mol:	361.12021
ΔH_f, kcal/mol:	-154.67
Dipole, Da:	7.35
IP(EA), eV:	-8.98(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-fluoro-3,3-dimethyl-1-[7-(trifluoromethyl)pyrrolo[1,2-b]pyridazin-3-yl]-4H-isoquinoline

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C1=NC(=CO1)C(=O)N[C@@H](CCCN=C(C)N)C(=O)O)NC(=O)C2=CNC3=CC=CC=C32

DOS

IR

Vibrations