Geometry & MOs

Info

ID:	135593
PubChem CID:	51898014
Reduced:	ON4C33H35 (1)
Stoich.:	AB4C33D35 (1)
Weight, g/mol:	334.087495
ΔH_f, kcal/mol:	91.27
Dipole, Da:	7.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772823
Charge, e:	0

Chem-info

IUPAC name:

[(3R)-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

C[C@@]12C[C@@H](CC(C1)(C)C)[N+](=CNC3=C(C(=C(N3CC4=CC=CO4)C5=CC=CC=C5)C6=CC=CC=C6)C#N)C2

DOS

IR

Vibrations