Geometry & MOs

Info

ID:	154570
PubChem CID:	56314035
Reduced:	FSN3O3C25H32 (1)
Stoich.:	ABC3D3E25F32 (1)
Weight, g/mol:	314.145285
ΔH_f, kcal/mol:	-131.23
Dipole, Da:	5.69
IP(EA), eV:	-9.07(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1,3-benzothiazol-2-yl)-N-(1,4-dimethylcyclohexyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations