Geometry & MOs

Info

ID:	38237
PubChem CID:	8028372
Reduced:	NSO6H18C20 (1)
Stoich.:	ABC6D18E20 (1)
Weight, g/mol:	352.039689
ΔH_f, kcal/mol:	-135.64
Dipole, Da:	1.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.579172
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,5R)-2-[4-(3-chloro-4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

Drug info:

PubChemData

Smile

CC(C)[C@H](C(=O)[O-])NC(=O)COC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC=CS3)/O2

DOS

IR

Vibrations