Geometry & MOs

Info

ID:	426646
PubChem CID:	135153127
Reduced:	BrNF3O3H7C9 (1)
Stoich.:	ABC3D3E7F9 (1)
Weight, g/mol:	366.165603
ΔH_f, kcal/mol:	-241.17
Dipole, Da:	3.24
IP(EA), eV:	-9.94(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7,8-difluoro-3-(3,3,4,4,5-pentamethylisoquinolin-1-yl)-1,2,4-benzotriazine

Drug info:

PubChemData

Smile

COC1=NC(=C(C=C1C(F)(F)F)Br)C(=O)OC

DOS

IR

Vibrations