Geometry & MOs

Info

ID:	121025
PubChem CID:	50753618
Reduced:	OSN2C15H18 (1)
Stoich.:	ABC2D15E18 (1)
Weight, g/mol:	407.166748
ΔH_f, kcal/mol:	-18.72
Dipole, Da:	4.44
IP(EA), eV:	-8.52(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-ethylphenyl)-4-oxobutanamide

Drug info:

PubChemData

Smile

CC(C)C(=O)N1CCCC1C2=NC3=CC=CC=C3S2

DOS

IR

Vibrations