Geometry & MOs

Info

ID:	143588
PubChem CID:	53230678
Reduced:	BNOC13H19 (1)
Stoich.:	ABCD13E19 (1)
Weight, g/mol:	395.094034
ΔH_f, kcal/mol:	118.36
Dipole, Da:	4.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775146
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(trifluoromethyl)triazol-1-yl]oxolan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

[B].CCN1[C@H]([C@H]1C(C)(C)O)C2=CC=CC=C2

DOS

IR

Vibrations