Geometry & MOs

Info

ID:	159014
PubChem CID:	57244521
Reduced:	NOSH5C6 (1)
Stoich.:	ABCD5E6 (1)
Weight, g/mol:	660.284889
ΔH_f, kcal/mol:	30.03
Dipole, Da:	4.71
IP(EA), eV:	-9.08(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(hydroxymethyl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=COC(SC=C1)C#N

DOS

IR

Vibrations