Geometry & MOs

Info

ID:	311437
PubChem CID:	126592891
Reduced:	BrFO3N5C23H23 (1)
Stoich.:	ABC3D5E23F23 (1)
Weight, g/mol:	471.08185
ΔH_f, kcal/mol:	-68.18
Dipole, Da:	4.65
IP(EA), eV:	-9.45(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-(3-bromo-4-fluorophenyl)-2-oxo-2-[1-[4-(tetrazol-1-yl)phenyl]piperidin-4-yl]ethanimidamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CNC(=O)N2CCC(CC2)C(=O)C(=NC3=CC(=C(C=C3)F)Br)N)C#N

DOS

IR

Vibrations