Geometry & MOs

Info

ID:	257174
PubChem CID:	103144216
Reduced:	BrN3H16C17 (1)
Stoich.:	AB3C16D17 (1)
Weight, g/mol:	308.03281
ΔH_f, kcal/mol:	65.31
Dipole, Da:	3.11
IP(EA), eV:	-9.41(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]isoquinoline

Drug info:

PubChemData

Smile

CC(C)(C)C1=NC(=CC(=N1)Br)C2=CC=CC3=C2C=NC=C3

DOS

IR

Vibrations