Geometry & MOs

Info

ID:	125035
PubChem CID:	50907702
Reduced:	BrFN6H16C25 (1)
Stoich.:	ABC6D16E25 (1)
Weight, g/mol:	421.200156
ΔH_f, kcal/mol:	133.72
Dipole, Da:	6.08
IP(EA), eV:	-9.02(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)NC2=C(N=C3N2C=C(C=N3)C4=NC5=C(N4)C=C(C=C5)F)C6=CC=C(C=C6)Br

DOS

IR

Vibrations