Geometry & MOs

Info

ID:	426634
PubChem CID:	135153048
Reduced:	F2N3H17C20 (1)
Stoich.:	A2B3C17D20 (1)
Weight, g/mol:	316.168797
ΔH_f, kcal/mol:	4.73
Dipole, Da:	3.82
IP(EA), eV:	-9.59(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-ethyl-3-methyl-4H-isoquinolin-1-yl)-8-methyl-1,2,4-benzotriazine

Drug info:

PubChemData

Smile

CC1C2=C(C=CC=C2F)C(=NC1(C)C)C3=NN=C4C(=C3)C=CC=C4F

DOS

IR

Vibrations