Geometry & MOs

Info

ID:	319076
PubChem CID:	126654477
Reduced:	NSO3C17H23 (1)
Stoich.:	ABC3D17E23 (1)
Weight, g/mol:	415.247107
ΔH_f, kcal/mol:	-95.39
Dipole, Da:	2.86
IP(EA), eV:	-8.77(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (1S,4S)-5-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Drug info:

PubChemData

Smile

CCC1=C(C=C(C=C1)C2=C(N=CS2)C)OCCOCCCO

DOS

IR

Vibrations