Geometry & MOs

Info

ID:	38170
PubChem CID:	8027645
Reduced:	O3N5C17H24 (1)
Stoich.:	A3B5C17D24 (1)
Weight, g/mol:	381.96229
ΔH_f, kcal/mol:	3.02
Dipole, Da:	11.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.857580
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,5R)-2-[5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

Drug info:

PubChemData

Smile

CCCC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2C)C=CC(=C3)[N+](=O)[O-]

DOS

IR

Vibrations