Geometry & MOs

Info

ID:	165024
PubChem CID:	74486720
Reduced:	NO6C25H32 (1)
Stoich.:	AB6C25D32 (1)
Weight, g/mol:	289.052112
ΔH_f, kcal/mol:	-169.11
Dipole, Da:	21.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.828897
Charge, e:	0

Chem-info

IUPAC name:

3-(2-methyl-1,3-thiazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=C(C=C1)OCC(C[NH+]2CCCC2C3=CC4=C(C=C3)OCCCO4)O)OC

DOS

IR

Vibrations