Geometry & MOs

Info

ID:	57227
PubChem CID:	22395509
Reduced:	CMgSH2O6 (1)
Stoich.:	ABCD2E6 (1)
Weight, g/mol:	420.396731
ΔH_f, kcal/mol:	-315.18
Dipole, Da:	2.05
IP(EA), eV:	-9.75(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid

Drug info:

PubChemData

Smile

C(=O)(O)O.[O-]S(=O)[O-].[Mg+2]

DOS

IR

Vibrations