Geometry & MOs

Info

ID:	426678
PubChem CID:	135153291
Reduced:	BrN2H21C22 (1)
Stoich.:	AB2C21D22 (1)
Weight, g/mol:	402.146759
ΔH_f, kcal/mol:	70.65
Dipole, Da:	2.34
IP(EA), eV:	-9.44(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-fluoro-3-[3,3,4,4-tetramethyl-6-(trifluoromethyl)isoquinolin-1-yl]-1,2,4-benzotriazine

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)Br)C(=NC1(C)C)C3=CC4=C(C=CC=N4)C=C3)C

DOS

IR

Vibrations