Geometry & MOs

Info

ID:	16767
PubChem CID:	476599
Reduced:	O4N5C15H17 (1)
Stoich.:	A4B5C15D17 (1)
Weight, g/mol:	331.128054
ΔH_f, kcal/mol:	-41.16
Dipole, Da:	1.22
IP(EA), eV:	-8.64(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methyl-4-phenylpyrazolo[3,4-d]triazol-2-yl)oxolane-3,4-diol

Drug info:

PubChemData

Smile

CC1=NN(C2=NN(N=C12)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C4=CC=CC=C4

DOS

IR

Vibrations