Geometry & MOs

Info

ID:	192390
PubChem CID:	78263801
Reduced:	NO3C16H22 (1)
Stoich.:	AB3C16D22 (1)
Weight, g/mol:	320.098391
ΔH_f, kcal/mol:	-126.54
Dipole, Da:	4.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759032
Charge, e:	0

Chem-info

IUPAC name:

2-(2-hydroxyethylazaniumyl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)C(=O)NC(C(C)C)C(=O)[O-]

DOS

IR

Vibrations