Geometry & MOs

Info

ID:	38241
PubChem CID:	8028386
Reduced:	N2O4C21H31 (1)
Stoich.:	A2B4C21D31 (1)
Weight, g/mol:	286.10659
ΔH_f, kcal/mol:	-143.78
Dipole, Da:	6.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751997
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,5R)-2-[5-(2-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

Drug info:

PubChemData

Smile

CCCC1=CC(=O)OC2=C1C(=CC(=C2)C)O[C@@H](C)C(=O)NCCC[NH+](C)C

DOS

IR

Vibrations