Geometry & MOs

Info

ID:	175215
PubChem CID:	75868057
Reduced:	SN3O3C25H32 (1)
Stoich.:	AB3C3D25E32 (1)
Weight, g/mol:	332.198759
ΔH_f, kcal/mol:	-23.44
Dipole, Da:	13.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754541
Charge, e:	0

Chem-info

IUPAC name:

(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 2-(3,4-dimethoxyphenyl)acetate

Drug info:

PubChemData

Smile

CC[NH+](CC)C(CNC(=O)C1=CC=CC=C1SCC2=CC(=NO2)C)C3=CC(=CC=C3)OC

DOS

IR

Vibrations