Geometry & MOs

Info

ID:	45585
PubChem CID:	10515239
Reduced:	OSN2H12C14 (1)
Stoich.:	ABC2D12E14 (1)
Weight, g/mol:	256.167459
ΔH_f, kcal/mol:	13.83
Dipole, Da:	3.89
IP(EA), eV:	-8.96(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6R,7R)-2-[[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-6,7-dimethyl-5,8-dioxaspiro[3.4]octane

Drug info:

PubChemData

Smile

C1CC(=O)C2=CC(=C(C=C21)N)SC3=CN=CC=C3

DOS

IR

Vibrations