Geometry & MOs

Info

ID:	193860
PubChem CID:	78448753
Reduced:	ON3C25H26 (1)
Stoich.:	AB3C25D26 (1)
Weight, g/mol:	412.148416
ΔH_f, kcal/mol:	70.17
Dipole, Da:	3.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.081163
Charge, e:	1

Chem-info

IUPAC name:

ethyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methylpyridin-1-ium-2-yl)amino]propanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2[NH+](CC(=O)N2N=C(C)C3=CC=CC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations