Geometry & MOs

Info

ID:	132650
PubChem CID:	51393163
Reduced:	FO2N4H18C22 (1)
Stoich.:	AB2C4D18E22 (1)
Weight, g/mol:	389.141379
ΔH_f, kcal/mol:	69.56
Dipole, Da:	17.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.922194
Charge, e:	1

Chem-info

IUPAC name:

(2R,4S)-4-(2-fluorophenyl)-2-(3-nitrophenyl)-2,3,4,10-tetrahydro-1H-pyrimido[1,2-a]benzimidazol-5-ium

Drug info:

PubChemData

Smile

C1[C@@H](NC2=[N+]([C@H]1C3=CC=CC=C3F)C4=CC=CC=C4N2)C5=CC(=CC=C5)[N+](=O)[O-]

DOS

IR

Vibrations