Geometry & MOs

Info

ID:	341041
PubChem CID:	127263476
Reduced:	N2O3C9H12 (1)
Stoich.:	A2B3C9D12 (1)
Weight, g/mol:	257.162708
ΔH_f, kcal/mol:	-102.75
Dipole, Da:	3.88
IP(EA), eV:	-9.69(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3aS,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=NC=C2N1CCCC2O

DOS

IR

Vibrations