Geometry & MOs

Info

ID:	166421
PubChem CID:	74687383
Reduced:	O3N4H17C20 (1)
Stoich.:	A3B4C17D20 (1)
Weight, g/mol:	306.194343
ΔH_f, kcal/mol:	23.75
Dipole, Da:	5.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.058966
Charge, e:	0

Chem-info

IUPAC name:

4-(2,3-dimethylanilino)-2-(3-methylbutylazaniumyl)-4-oxobutanoate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1OC2=C(C(=O)[NH+]3C=CC=CC3=N2)C=C(C#N)C(=O)NC

DOS

IR

Vibrations