Geometry & MOs

Info

ID:	324807
PubChem CID:	126678381
Reduced:	O3N4C21H24 (1)
Stoich.:	A3B4C21D24 (1)
Weight, g/mol:	347.209658
ΔH_f, kcal/mol:	-5.76
Dipole, Da:	6.15
IP(EA), eV:	-8.31(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (1S,2R,3S,5R)-2-(hydroxymethyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

Drug info:

PubChemData

Smile

CC1(COC2=C(N1CC3=CC=C(C=C3)N4C=CCN4)C=C(C=C2)C(=O)NO)C

DOS

IR

Vibrations