Geometry & MOs

Info

ID:	165588
PubChem CID:	74571758
Reduced:	N4O4C13H19 (1)
Stoich.:	A4B4C13D19 (1)
Weight, g/mol:	339.084161
ΔH_f, kcal/mol:	-86.13
Dipole, Da:	0.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765480
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC(CN1CCOCC1)NC(=O)C2=C(N(N=C2)C)C(=O)[O-]

DOS

IR

Vibrations