Geometry & MOs

Info

ID:	151018
PubChem CID:	53790715
Reduced:	SO4C8H16 (1)
Stoich.:	AB4C8D16 (1)
Weight, g/mol:	465.227709
ΔH_f, kcal/mol:	-217.31
Dipole, Da:	0.48
IP(EA), eV:	-9.39(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-but-3-ynylcyclohexyl)-[1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methanone

Drug info:

PubChemData

Smile

CCCCCC(O)(O)OC(=O)CS

DOS

IR

Vibrations