Geometry & MOs

Info

ID:	227768
PubChem CID:	87562437
Reduced:	ON2C6H8 (1)
Stoich.:	AB2C6D8 (1)
Weight, g/mol:	529.156595
ΔH_f, kcal/mol:	-11.8
Dipole, Da:	1.49
IP(EA), eV:	-10.63(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-[methyl(methylsulfonyl)amino]pyridin-3-yl]-1,3-benzothiazol-2-yl]urea

Drug info:

PubChemData

Smile

CC/C=C(/C#N)\C(=O)N

DOS

IR

Vibrations