Geometry & MOs

Info

ID:	60869
PubChem CID:	26702756
Reduced:	BrNO3C19H22 (1)
Stoich.:	ABC3D19E22 (1)
Weight, g/mol:	446.02998
ΔH_f, kcal/mol:	-85.54
Dipole, Da:	3.95
IP(EA), eV:	-9.19(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone

Drug info:

PubChemData

Smile

CC[C@@H](CNC(=O)C1=CC(=C(C(=C1)OC)Br)OC)C2=CC=CC=C2

DOS

IR

Vibrations