Geometry & MOs

Info

ID:	137161
PubChem CID:	52163333
Reduced:	NO3C15H19 (1)
Stoich.:	AB3C15D19 (1)
Weight, g/mol:	398.177647
ΔH_f, kcal/mol:	-75.47
Dipole, Da:	3.6
IP(EA), eV:	-8.47(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-tert-butyl-2-[[5-[(1S)-1-phenoxyethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

Drug info:

PubChemData

Smile

CC(C)(C)C1=CN=C(O1)COC2=CC=C(C=C2)OC

DOS

IR

Vibrations