Geometry & MOs

Info

ID:	79568
PubChem CID:	49829534
Reduced:	ON4C27H38 (1)
Stoich.:	AB4C27D38 (1)
Weight, g/mol:	436.182064
ΔH_f, kcal/mol:	68.9
Dipole, Da:	3.72
IP(EA), eV:	-7.48(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-4-(3,4-dimethoxyphenyl)but-3-enamide

Drug info:

PubChemData

Smile

COC1=CC(=C2C(=C1)C=CC=N2)NCCCCCC[NH+]3CC[NH+](CC3)CC4=CC=CC=C4

DOS

IR

Vibrations