Geometry & MOs

Info

ID:	426658
PubChem CID:	135153170
Reduced:	SBr2N3H13C17 (1)
Stoich.:	AB2C3D13E17 (1)
Weight, g/mol:	427.091945
ΔH_f, kcal/mol:	111.53
Dipole, Da:	3.33
IP(EA), eV:	-9.09(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4,4-difluoro-3,3-dimethyl-5-(trifluoromethyl)isoquinolin-1-yl]-7,8-difluorocinnoline

Drug info:

PubChemData

Smile

CC1(C(C2=C(C(=N1)C3=NC4=CC=CC=C4N=C3)SC=C2)(Br)Br)C

DOS

IR

Vibrations