Geometry & MOs

Info

ID:	398489
PubChem CID:	135033506
Reduced:	SN2H14C15 (1)
Stoich.:	AB2C14D15 (1)
Weight, g/mol:	457.155909
ΔH_f, kcal/mol:	71.43
Dipole, Da:	1.11
IP(EA), eV:	-8.68(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

Drug info:

PubChemData

Smile

C1[C@@H](N=C(S1)NC2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations