Geometry & MOs

Info

ID:	438066
PubChem CID:	135227637
Reduced:	OS5N6H42C82 (1)
Stoich.:	AB5C6D42E82 (1)
Weight, g/mol:	431.02947
ΔH_f, kcal/mol:	430.45
Dipole, Da:	4.53
IP(EA), eV:	-8.13(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-aminophenyl)-N'-(2-fluorophenyl)-2-iodobenzenecarboximidamide

Drug info:

Smile

C1=CC=C(C=C1)C2=C3C4=CC=CC=C4SC3=NC(=N2)N5C6=CC=CC=C6C7=C5C8=C(C9=C7C=C(C=C9)C1=CC2=C(C=C1)SC1=C(C=CC=C1S2)C1=C2C3=CC=CC=C3OC2=NC(=N1)N1C2=CC=CC=C2C2=C1C1=C(C3=CC=CC=C32)SC2=CC=CC=C21)SC1=CC=CC=C18

DOS

IR

Vibrations