Geometry & MOs

Info

ID:	225828
PubChem CID:	87226489
Reduced:	BrNC13H18 (1)
Stoich.:	ABC13D18 (1)
Weight, g/mol:	475.170313
ΔH_f, kcal/mol:	7.96
Dipole, Da:	4.34
IP(EA), eV:	-9.72(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3-acetyl-1-oxido-2H-benzimidazol-1-ium-1-yl)ethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CCCCCC/C=C/C1=CN=C(C=C1)Br

DOS

IR

Vibrations