Geometry & MOs

Info

ID:	186424
PubChem CID:	77430086
Reduced:	IO3N4C37H43 (1)
Stoich.:	AB3C4D37E43 (1)
Weight, g/mol:	409.148493
ΔH_f, kcal/mol:	-51.12
Dipole, Da:	5.89
IP(EA), eV:	-9.12(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-N-[1-[5-fluoro-1-(3-methylsulfanylphenyl)benzimidazol-2-yl]ethyl]pyrimidine-4,5,6-triamine

Drug info:

PubChemData

Smile

C1CCC(CC1)C(=O)NCC2C(=O)N(CCC(N2)CNC(=O)C=CC3=CC=C(C=C3)I)CC(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations