Geometry & MOs

Info

ID:	166040
PubChem CID:	74629243
Reduced:	OF3N3C19H21 (1)
Stoich.:	AB3C3D19E21 (1)
Weight, g/mol:	344.062006
ΔH_f, kcal/mol:	-137.55
Dipole, Da:	5.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754874
Charge, e:	0

Chem-info

IUPAC name:

3-azaniumyl-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoate

Drug info:

PubChemData

Smile

CC(CNC(=O)C1=CN=C(C=C1)C(F)(F)F)[NH+]2CCC3=CC=CC=C3C2

DOS

IR

Vibrations