Geometry & MOs

Info

ID:	174325
PubChem CID:	75751999
Reduced:	OSF3N6C23H32 (1)
Stoich.:	ABC3D6E23F32 (1)
Weight, g/mol:	444.181585
ΔH_f, kcal/mol:	-142.46
Dipole, Da:	4.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.889107
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2=NC(=C3C(=C(SC3=N2)C)C)NCCC(C4=NC=CN4C)(C(F)(F)F)O

DOS

IR

Vibrations