Geometry & MOs

Info

ID:	218581
PubChem CID:	85089643
Reduced:	SN3O6C23H36 (1)
Stoich.:	AB3C6D23E36 (1)
Weight, g/mol:	481.22868
ΔH_f, kcal/mol:	-246.5
Dipole, Da:	8.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753005
Charge, e:	0

Chem-info

IUPAC name:

[1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] but-2-enoate

Drug info:

PubChemData

Smile

CC1C2C(C(=O)C2C(C)O)C(=C1SC3CC(NC3)C(=O)N4CC[N+](CC4)(C)CCO)C(=O)O

DOS

IR

Vibrations