Geometry & MOs

Info

ID:	219527
PubChem CID:	85149103
Reduced:	FSO4N5H25C29 (1)
Stoich.:	ABC4D5E25F29 (1)
Weight, g/mol:	563.264488
ΔH_f, kcal/mol:	-47.13
Dipole, Da:	6.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.802250
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-butyl-4-oxo-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C1CC1C[N+]2=C3C(=NC(=N3)CC4=CC=C(C=C4)S(=O)(=O)NC5=CC=CC=C5)C(=O)N(C2=O)CC6=CC=CC=C6F

DOS

IR

Vibrations