Geometry & MOs

Info

ID:	426650
PubChem CID:	135153136
Reduced:	N3H17C20 (1)
Stoich.:	A3B17C20 (1)
Weight, g/mol:	355.129632
ΔH_f, kcal/mol:	113.26
Dipole, Da:	2.0
IP(EA), eV:	-9.22(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline

Drug info:

PubChemData

Smile

CC1(C(=C)C2=CC=CC=C2C(=N1)C3=NC4=CC=CC=C4N=C3)C

DOS

IR

Vibrations