Geometry & MOs

Info

ID:	174140
PubChem CID:	75730272
Reduced:	O2N6H13C16 (1)
Stoich.:	A2B6C13D16 (1)
Weight, g/mol:	449.183638
ΔH_f, kcal/mol:	46.0
Dipole, Da:	8.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.831549
Charge, e:	1

Chem-info

IUPAC name:

dimethyl 2-[[4-(2-fluoro-4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-3-ium-5-carbonyl]amino]pentanedioate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])NC3=NC=NC4=C3NC=N4

DOS

IR

Vibrations