Geometry & MOs

Info

ID:	193847
PubChem CID:	78447803
Reduced:	FN3O3C20H21 (1)
Stoich.:	AB3C3D20E21 (1)
Weight, g/mol:	284.075684
ΔH_f, kcal/mol:	-93.91
Dipole, Da:	5.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773947
Charge, e:	0

Chem-info

IUPAC name:

2-[(3,5-dinitropyridin-1-ium-2-yl)amino]-3-methylbutanoate

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1C2CC(=O)N(C2=O)C3=CC=CC=C3F)C4=CC=CC=C4O

DOS

IR

Vibrations