Geometry & MOs

Info

ID:	426627
PubChem CID:	135153035
Reduced:	ClOS2N3C24H26 (1)
Stoich.:	ABC2D3E24F26 (1)
Weight, g/mol:	301.157898
ΔH_f, kcal/mol:	53.3
Dipole, Da:	7.58
IP(EA), eV:	-8.48(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,3,6-trimethyl-4H-isoquinolin-1-yl)cinnoline

Drug info:

PubChemData

Smile

CC1(CC2=C(C(=N1)C3=CC4=CC=C(N4N=C3)Cl)SC=C2)C.CC(C)(CC1=CSC=C1)O

DOS

IR

Vibrations