Geometry & MOs

Info

ID:	402913
PubChem CID:	135057835
Reduced:	BrSN3O6C24H30 (1)
Stoich.:	ABC3D6E24F30 (1)
Weight, g/mol:	318.90304
ΔH_f, kcal/mol:	-161.65
Dipole, Da:	7.22
IP(EA), eV:	-9.64(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2R)-2,3-dibromopropoxy]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)[C@@H]2[C@H](CC[C@H](CN2C(=O)OC(C)(C)C)NS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])Br

DOS

IR

Vibrations