Geometry & MOs

Info

ID:	37806
PubChem CID:	8024640
Reduced:	NO3C17H22 (1)
Stoich.:	AB3C17D22 (1)
Weight, g/mol:	340.135782
ΔH_f, kcal/mol:	-98.05
Dipole, Da:	11.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.783927
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-cyano-3-[[4-(2,5-diethylphenyl)-1,3-thiazol-2-yl]amino]but-2-enamide

Drug info:

PubChemData

Smile

C[C@H]1CCCC[NH+]1CC2=CC(=O)OC3=C2C=CC(=C3C)O

DOS

IR

Vibrations